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 3ap4_1_D DATA FIRST_RESID 8 DATA SEQUENCE LQNIIYNPVI PFVGTIPDQL DPGTLIVIRG HVPSDADRFQ VDLQNGSSVK DATA SEQUENCE PRADVAFHFN PRFKRAGCIV CNTLINEKWG REEITYDTPF KREKSFEIVI DATA SEQUENCE MVLKDKFQVA VNGKHTLLYG HRIGPEKIDT LGIYGKVNIH SIGFSFS 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 0.000 176.886 176.870 0.026 0.000 1.165 8 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 8 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 9 Q N 0.077 119.906 119.800 0.048 0.000 2.359 9 Q HA 0.487 4.824 4.340 -0.005 0.000 0.275 9 Q C -0.557 175.551 176.000 0.180 0.000 1.082 9 Q CA -0.881 54.993 55.803 0.119 0.000 0.849 9 Q CB 1.682 30.529 28.738 0.181 0.000 1.377 9 Q HN 0.583 nan 8.270 nan 0.000 0.452 10 N N 0.173 118.979 118.700 0.176 0.000 2.714 10 N HA -0.198 4.540 4.740 -0.005 0.000 0.253 10 N C -1.137 174.485 175.510 0.187 0.000 1.024 10 N CA 0.189 53.357 53.050 0.196 0.000 0.726 10 N CB -1.270 37.356 38.487 0.232 0.000 0.908 10 N HN 0.431 nan 8.380 nan 0.000 0.542 11 I N 0.750 121.335 120.570 0.025 0.000 2.496 11 I HA 0.116 4.283 4.170 -0.005 0.000 0.285 11 I C 0.694 176.638 176.117 -0.287 0.000 1.080 11 I CA -0.064 61.110 61.300 -0.210 0.000 1.404 11 I CB 0.468 38.227 38.000 -0.403 0.000 1.403 11 I HN 0.134 nan 8.210 nan 0.000 0.539 12 I N 6.969 127.334 120.570 -0.342 0.000 2.378 12 I HA 0.274 4.442 4.170 -0.005 0.000 0.291 12 I C -0.588 175.273 176.117 -0.427 0.000 0.992 12 I CA -0.551 60.583 61.300 -0.277 0.000 1.154 12 I CB 1.231 39.104 38.000 -0.210 0.000 1.315 12 I HN 0.370 nan 8.210 nan 0.000 0.448 13 Y N 4.053 124.326 120.300 -0.045 0.000 2.331 13 Y HA 0.259 4.807 4.550 -0.004 0.000 0.338 13 Y C 0.742 176.612 175.900 -0.050 0.000 0.992 13 Y CA -0.884 57.189 58.100 -0.045 0.000 1.121 13 Y CB 0.761 39.210 38.460 -0.019 0.000 1.184 13 Y HN 0.609 nan 8.280 nan 0.000 0.469 14 N N 1.827 120.583 118.700 0.093 0.000 2.686 14 N HA -0.183 4.554 4.740 -0.005 0.000 0.261 14 N C -2.835 172.683 175.510 0.013 0.000 1.001 14 N CA -0.242 52.837 53.050 0.048 0.000 0.764 14 N CB -0.790 37.740 38.487 0.071 0.000 0.898 14 N HN 0.319 nan 8.380 nan 0.000 0.544 15 P HA 0.129 nan 4.420 nan 0.000 0.274 15 P C 0.149 177.475 177.300 0.044 0.000 1.231 15 P CA -0.317 62.779 63.100 -0.007 0.000 0.790 15 P CB 0.859 32.422 31.700 -0.228 0.000 0.951 16 V N 3.308 123.288 119.914 0.109 0.000 2.655 16 V HA 0.035 4.153 4.120 -0.005 0.000 0.300 16 V C 0.836 176.987 176.094 0.096 0.000 1.044 16 V CA 0.111 62.461 62.300 0.082 0.000 1.095 16 V CB 0.019 31.889 31.823 0.078 0.000 0.952 16 V HN 0.360 nan 8.190 nan 0.000 0.485 17 I N 6.560 127.160 120.570 0.050 0.000 2.377 17 I HA 0.410 4.577 4.170 -0.005 0.000 0.293 17 I C -1.660 174.490 176.117 0.055 0.000 0.987 17 I CA -2.355 58.970 61.300 0.042 0.000 1.185 17 I CB 1.392 39.391 38.000 -0.002 0.000 1.341 17 I HN 0.537 nan 8.210 nan 0.000 0.455 18 P HA 0.268 nan 4.420 nan 0.000 0.275 18 P C -1.058 176.247 177.300 0.009 0.000 1.228 18 P CA -0.160 62.953 63.100 0.022 0.000 0.786 18 P CB 0.906 32.686 31.700 0.133 0.000 0.927 19 F N 2.756 122.567 119.950 -0.232 0.000 2.469 19 F HA 0.519 5.044 4.527 -0.004 0.000 0.332 19 F C -1.164 174.504 175.800 -0.220 0.000 1.103 19 F CA -0.700 57.200 58.000 -0.167 0.000 0.979 19 F CB 1.570 40.498 39.000 -0.120 0.000 1.137 19 F HN 0.070 nan 8.300 nan 0.000 0.463 20 V N 5.116 124.458 119.914 -0.954 0.000 2.525 20 V HA 0.817 4.934 4.120 -0.005 0.000 0.299 20 V C -0.146 175.343 176.094 -1.009 0.000 1.034 20 V CA -0.399 61.464 62.300 -0.727 0.000 0.863 20 V CB 1.174 32.825 31.823 -0.287 0.000 0.999 20 V HN 1.089 nan 8.190 nan 0.000 0.423 21 G N 1.891 110.272 108.800 -0.699 0.000 2.672 21 G HA2 0.687 4.644 3.960 -0.005 0.000 0.292 21 G HA3 0.687 4.644 3.960 -0.005 0.000 0.292 21 G C -0.469 174.422 174.900 -0.014 0.000 1.375 21 G CA -0.400 44.516 45.100 -0.307 0.000 0.890 21 G HN 0.702 nan 8.290 nan 0.000 0.476 22 T N -0.912 113.649 114.554 0.013 0.000 2.869 22 T HA 0.523 4.870 4.350 -0.005 0.000 0.295 22 T C 0.414 175.124 174.700 0.018 0.000 0.987 22 T CA -0.403 61.706 62.100 0.016 0.000 1.109 22 T CB 1.027 69.887 68.868 -0.013 0.000 0.932 22 T HN 0.350 nan 8.240 nan 0.000 0.518 23 I N 5.560 126.130 120.570 -0.001 0.000 2.436 23 I HA 0.164 4.331 4.170 -0.005 0.000 0.289 23 I C -0.872 175.128 176.117 -0.195 0.000 1.083 23 I CA -2.149 59.073 61.300 -0.129 0.000 1.372 23 I CB 1.286 39.300 38.000 0.024 0.000 1.408 23 I HN 0.585 nan 8.210 nan 0.000 0.516 24 P HA -0.064 nan 4.420 nan 0.000 0.222 24 P C 0.099 177.188 177.300 -0.352 0.000 1.147 24 P CA 1.221 64.181 63.100 -0.233 0.000 0.790 24 P CB 0.349 31.949 31.700 -0.166 0.000 0.780 25 D N -1.543 118.515 120.400 -0.570 0.000 2.552 25 D HA 0.142 4.779 4.640 -0.005 0.000 0.239 25 D C -0.950 175.119 176.300 -0.386 0.000 1.139 25 D CA -0.791 52.809 54.000 -0.667 0.000 0.914 25 D CB 1.793 41.841 40.800 -1.254 0.000 1.461 25 D HN -0.221 nan 8.370 nan 0.000 0.462 26 Q N 1.204 120.857 119.800 -0.246 0.000 2.311 26 Q HA 0.172 4.510 4.340 -0.005 0.000 0.272 26 Q C -0.173 175.833 176.000 0.009 0.000 1.012 26 Q CA -0.033 55.720 55.803 -0.084 0.000 0.891 26 Q CB 0.547 29.243 28.738 -0.070 0.000 1.201 26 Q HN 0.395 nan 8.270 nan 0.000 0.391 27 L N 5.400 126.684 121.223 0.101 0.000 2.376 27 L HA 0.129 4.466 4.340 -0.005 0.000 0.250 27 L C -0.215 176.721 176.870 0.109 0.000 1.335 27 L CA -0.340 54.615 54.840 0.192 0.000 1.214 27 L CB -0.409 41.797 42.059 0.246 0.000 1.395 27 L HN 0.569 nan 8.230 nan 0.000 0.424 28 D N 2.483 122.941 120.400 0.097 0.000 2.358 28 D HA 0.227 4.864 4.640 -0.005 0.000 0.244 28 D C -2.147 174.196 176.300 0.072 0.000 1.163 28 D CA -1.413 52.620 54.000 0.055 0.000 0.945 28 D CB 0.636 41.461 40.800 0.041 0.000 1.152 28 D HN 0.081 nan 8.370 nan 0.000 0.451 29 P HA 0.060 nan 4.420 nan 0.000 0.264 29 P C 0.839 178.176 177.300 0.062 0.000 1.183 29 P CA 0.797 63.922 63.100 0.043 0.000 0.763 29 P CB 0.439 32.154 31.700 0.024 0.000 0.807 30 G N 1.316 110.155 108.800 0.064 0.000 2.213 30 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.236 30 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.236 30 G C 0.292 175.248 174.900 0.094 0.000 0.991 30 G CA 0.030 45.172 45.100 0.069 0.000 0.629 30 G HN 0.606 nan 8.290 nan 0.000 0.517 31 T N 2.117 116.750 114.554 0.132 0.000 2.870 31 T HA 0.534 4.882 4.350 -0.005 0.000 0.300 31 T C 0.467 175.236 174.700 0.114 0.000 0.989 31 T CA 0.294 62.493 62.100 0.165 0.000 1.139 31 T CB 1.134 70.172 68.868 0.284 0.000 0.920 31 T HN 0.359 nan 8.240 nan 0.000 0.537 32 L N 3.913 125.155 121.223 0.031 0.000 2.329 32 L HA 0.612 4.949 4.340 -0.005 0.000 0.279 32 L C -0.418 176.415 176.870 -0.060 0.000 1.014 32 L CA -0.977 53.864 54.840 0.001 0.000 0.814 32 L CB 1.561 43.600 42.059 -0.033 0.000 1.257 32 L HN 0.517 nan 8.230 nan 0.000 0.424 33 I N 2.991 123.525 120.570 -0.060 0.000 2.406 33 I HA 0.423 4.590 4.170 -0.005 0.000 0.290 33 I C -0.610 175.370 176.117 -0.229 0.000 0.999 33 I CA -0.652 60.505 61.300 -0.239 0.000 1.124 33 I CB 2.135 40.049 38.000 -0.144 0.000 1.289 33 I HN 0.165 nan 8.210 nan 0.000 0.441 34 V N 7.514 127.238 119.914 -0.316 0.000 2.407 34 V HA 0.491 4.608 4.120 -0.005 0.000 0.291 34 V C -0.224 175.749 176.094 -0.202 0.000 1.018 34 V CA -0.405 61.778 62.300 -0.195 0.000 0.842 34 V CB 1.678 33.411 31.823 -0.151 0.000 0.996 34 V HN 0.480 nan 8.190 nan 0.000 0.426 35 I N 5.150 125.662 120.570 -0.097 0.000 2.410 35 I HA 0.546 4.713 4.170 -0.005 0.000 0.286 35 I C 0.006 176.144 176.117 0.034 0.000 1.009 35 I CA -0.506 60.760 61.300 -0.057 0.000 1.111 35 I CB 1.807 39.810 38.000 0.005 0.000 1.262 35 I HN 0.454 nan 8.210 nan 0.000 0.443 36 R N 3.763 124.198 120.500 -0.108 0.000 2.460 36 R HA 0.847 5.184 4.340 -0.005 0.000 0.303 36 R C -0.112 175.771 176.300 -0.695 0.000 0.968 36 R CA -0.452 55.492 56.100 -0.260 0.000 0.889 36 R CB 2.177 32.418 30.300 -0.098 0.000 1.123 36 R HN 0.872 nan 8.270 nan 0.000 0.455 37 G N 1.193 109.117 108.800 -1.460 0.000 2.428 37 G HA2 0.242 4.199 3.960 -0.005 0.000 0.304 37 G HA3 0.242 4.199 3.960 -0.005 0.000 0.304 37 G C -1.952 171.937 174.900 -1.684 0.000 1.303 37 G CA -0.632 43.319 45.100 -1.915 0.000 0.825 37 G HN 0.696 nan 8.290 nan 0.000 0.484 38 H N -2.065 116.480 119.070 -0.875 0.000 3.016 38 H HA 0.699 5.253 4.556 -0.004 0.000 0.362 38 H C -1.774 173.541 175.328 -0.020 0.000 1.233 38 H CA -0.872 55.014 56.048 -0.270 0.000 1.124 38 H CB 1.493 31.226 29.762 -0.049 0.000 1.850 38 H HN 0.531 nan 8.280 nan 0.000 0.549 39 V N 2.947 122.933 119.914 0.121 0.000 2.370 39 V HA 0.255 4.372 4.120 -0.005 0.000 0.279 39 V C -2.165 173.888 176.094 -0.068 0.000 1.029 39 V CA -1.663 60.614 62.300 -0.038 0.000 0.870 39 V CB 0.945 32.731 31.823 -0.062 0.000 0.984 39 V HN 0.604 nan 8.190 nan 0.000 0.451 40 P HA 0.060 nan 4.420 nan 0.000 0.267 40 P C 1.020 178.267 177.300 -0.087 0.000 1.200 40 P CA 0.064 63.123 63.100 -0.068 0.000 0.772 40 P CB 0.573 32.224 31.700 -0.082 0.000 0.855 41 S N 0.834 116.513 115.700 -0.035 0.000 2.419 41 S HA -0.194 4.274 4.470 -0.005 0.000 0.235 41 S C 1.092 175.663 174.600 -0.049 0.000 1.019 41 S CA 1.517 59.694 58.200 -0.038 0.000 0.982 41 S CB -0.853 62.343 63.200 -0.007 0.000 0.789 41 S HN 0.599 nan 8.310 nan 0.000 0.490 42 D N 1.556 121.929 120.400 -0.044 0.000 2.340 42 D HA 0.348 4.985 4.640 -0.005 0.000 0.217 42 D C 0.450 176.729 176.300 -0.037 0.000 1.081 42 D CA 0.096 54.078 54.000 -0.028 0.000 0.842 42 D CB -0.311 40.483 40.800 -0.011 0.000 0.934 42 D HN 0.498 nan 8.370 nan 0.000 0.511 43 A N 0.750 123.513 122.820 -0.096 0.000 2.488 43 A HA 0.148 4.466 4.320 -0.005 0.000 0.249 43 A C 0.657 178.249 177.584 0.013 0.000 1.083 43 A CA -0.170 51.815 52.037 -0.086 0.000 0.768 43 A CB 0.440 19.289 19.000 -0.252 0.000 1.017 43 A HN -0.024 nan 8.150 nan 0.000 0.496 44 D N 0.818 121.279 120.400 0.102 0.000 2.338 44 D HA 0.113 4.750 4.640 -0.005 0.000 0.208 44 D C 0.669 177.121 176.300 0.254 0.000 0.997 44 D CA 1.016 55.114 54.000 0.162 0.000 0.880 44 D CB 0.239 41.086 40.800 0.078 0.000 0.980 44 D HN 0.818 nan 8.370 nan 0.000 0.509 45 R N -0.658 119.988 120.500 0.244 0.000 2.753 45 R HA 0.449 4.787 4.340 -0.005 0.000 0.272 45 R C -1.446 174.976 176.300 0.204 0.000 1.034 45 R CA -0.946 55.250 56.100 0.161 0.000 0.869 45 R CB 0.562 30.823 30.300 -0.064 0.000 1.264 45 R HN -0.042 nan 8.270 nan 0.000 0.481 46 F N -0.705 119.227 119.950 -0.030 0.000 2.726 46 F HA 0.680 5.204 4.527 -0.004 0.000 0.324 46 F C -1.637 174.055 175.800 -0.180 0.000 1.140 46 F CA -1.011 56.950 58.000 -0.066 0.000 0.964 46 F CB 1.879 40.847 39.000 -0.052 0.000 1.399 46 F HN 0.785 nan 8.300 nan 0.000 0.491 47 Q N 0.829 120.691 119.800 0.104 0.000 2.435 47 Q HA 0.689 5.026 4.340 -0.005 0.000 0.282 47 Q C -2.354 173.744 176.000 0.164 0.000 1.020 47 Q CA -1.158 54.580 55.803 -0.109 0.000 0.820 47 Q CB 2.658 31.340 28.738 -0.092 0.000 1.436 47 Q HN 0.683 nan 8.270 nan 0.000 0.395 48 V N 2.182 122.130 119.914 0.056 0.000 2.357 48 V HA 0.357 4.475 4.120 -0.005 0.000 0.284 48 V C -1.082 175.022 176.094 0.016 0.000 1.018 48 V CA -0.496 61.858 62.300 0.091 0.000 0.841 48 V CB 1.404 33.271 31.823 0.072 0.000 0.991 48 V HN 0.720 nan 8.190 nan 0.000 0.437 49 D N 4.834 125.323 120.400 0.149 0.000 2.278 49 D HA 0.537 5.175 4.640 -0.005 0.000 0.245 49 D C -0.426 175.965 176.300 0.152 0.000 1.052 49 D CA -0.213 53.894 54.000 0.178 0.000 0.834 49 D CB 2.401 43.412 40.800 0.352 0.000 1.194 49 D HN 0.324 nan 8.370 nan 0.000 0.481 50 L N 2.273 123.572 121.223 0.128 0.000 2.265 50 L HA 0.374 4.711 4.340 -0.005 0.000 0.289 50 L C 0.277 177.252 176.870 0.175 0.000 1.033 50 L CA -0.538 54.401 54.840 0.166 0.000 0.814 50 L CB 0.770 42.936 42.059 0.178 0.000 1.203 50 L HN 0.098 nan 8.230 nan 0.000 0.423 51 Q N 2.050 121.944 119.800 0.156 0.000 2.387 51 Q HA 0.313 4.650 4.340 -0.005 0.000 0.273 51 Q C -0.631 175.428 176.000 0.097 0.000 1.089 51 Q CA -0.934 54.941 55.803 0.120 0.000 0.824 51 Q CB 2.585 31.390 28.738 0.113 0.000 1.367 51 Q HN 0.366 nan 8.270 nan 0.000 0.443 52 N N 1.139 119.882 118.700 0.071 0.000 2.521 52 N HA 0.318 5.056 4.740 -0.005 0.000 0.236 52 N C -0.175 175.353 175.510 0.030 0.000 1.067 52 N CA 1.215 54.294 53.050 0.048 0.000 0.939 52 N CB 0.074 38.583 38.487 0.037 0.000 1.201 52 N HN 0.808 nan 8.380 nan 0.000 0.511 53 G N 1.942 110.759 108.800 0.030 0.000 2.760 53 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.246 53 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.246 53 G C 0.057 174.971 174.900 0.024 0.000 1.359 53 G CA 0.017 45.127 45.100 0.017 0.000 0.861 53 G HN 1.062 nan 8.290 nan 0.000 0.541 54 S N -1.683 114.025 115.700 0.013 0.000 2.846 54 S HA 0.610 5.077 4.470 -0.005 0.000 0.249 54 S C 0.651 175.259 174.600 0.012 0.000 1.028 54 S CA 1.074 59.286 58.200 0.020 0.000 1.043 54 S CB 0.668 63.870 63.200 0.004 0.000 0.990 54 S HN 1.893 nan 8.310 nan 0.000 0.564 55 S N 0.658 116.358 115.700 0.000 0.000 2.560 55 S HA 0.332 4.800 4.470 -0.005 0.000 0.284 55 S C 1.139 175.729 174.600 -0.015 0.000 1.327 55 S CA -0.328 57.866 58.200 -0.010 0.000 1.055 55 S CB 0.728 63.918 63.200 -0.017 0.000 0.868 55 S HN 0.306 nan 8.310 nan 0.000 0.506 56 V N 4.318 124.223 119.914 -0.016 0.000 2.521 56 V HA 0.326 4.443 4.120 -0.005 0.000 0.239 56 V C 0.900 176.974 176.094 -0.033 0.000 1.053 56 V CA 0.916 63.204 62.300 -0.021 0.000 1.073 56 V CB -0.177 31.640 31.823 -0.009 0.000 0.746 56 V HN 0.769 nan 8.190 nan 0.000 0.476 57 K N 1.782 122.165 120.400 -0.028 0.000 2.637 57 K HA 0.385 4.702 4.320 -0.005 0.000 0.248 57 K C -2.765 173.818 176.600 -0.028 0.000 0.971 57 K CA -1.386 54.882 56.287 -0.032 0.000 0.858 57 K CB 2.005 34.489 32.500 -0.027 0.000 1.170 57 K HN 0.213 nan 8.250 nan 0.000 0.443 58 P HA 0.111 nan 4.420 nan 0.000 0.271 58 P C -0.653 176.613 177.300 -0.056 0.000 1.218 58 P CA -0.379 62.693 63.100 -0.047 0.000 0.780 58 P CB 0.714 32.387 31.700 -0.045 0.000 0.901 59 R N 1.473 121.926 120.500 -0.078 0.000 2.537 59 R HA 0.363 4.700 4.340 -0.005 0.000 0.280 59 R C 0.056 176.299 176.300 -0.095 0.000 1.058 59 R CA -0.339 55.704 56.100 -0.095 0.000 1.057 59 R CB 0.188 30.403 30.300 -0.141 0.000 0.973 59 R HN 0.646 nan 8.270 nan 0.000 0.438 60 A N 4.284 127.062 122.820 -0.070 0.000 2.511 60 A HA 0.041 4.358 4.320 -0.005 0.000 0.242 60 A C -0.527 177.009 177.584 -0.079 0.000 1.069 60 A CA -0.279 51.728 52.037 -0.050 0.000 0.763 60 A CB 0.144 19.137 19.000 -0.010 0.000 1.001 60 A HN 0.790 nan 8.150 nan 0.000 0.498 61 D N 0.920 121.281 120.400 -0.065 0.000 2.525 61 D HA 0.245 4.882 4.640 -0.005 0.000 0.235 61 D C -0.211 176.070 176.300 -0.031 0.000 1.137 61 D CA 0.652 54.609 54.000 -0.071 0.000 0.868 61 D CB 0.677 41.463 40.800 -0.024 0.000 1.180 61 D HN 0.148 nan 8.370 nan 0.000 0.465 62 V N 2.881 122.763 119.914 -0.054 0.000 2.293 62 V HA 0.309 4.427 4.120 -0.005 0.000 0.275 62 V C 1.240 177.422 176.094 0.147 0.000 1.021 62 V CA -0.483 61.845 62.300 0.047 0.000 0.815 62 V CB 0.989 32.825 31.823 0.021 0.000 1.025 62 V HN 0.697 nan 8.190 nan 0.000 0.448 63 A N 4.628 127.570 122.820 0.204 0.000 1.933 63 A HA -0.016 4.301 4.320 -0.005 0.000 0.218 63 A C 0.699 178.552 177.584 0.449 0.000 1.175 63 A CA 1.685 53.907 52.037 0.309 0.000 0.628 63 A CB -0.060 19.134 19.000 0.323 0.000 0.814 63 A HN 0.660 nan 8.150 nan 0.000 0.444 64 F N -0.360 119.652 119.950 0.103 0.000 2.745 64 F HA 0.473 4.997 4.527 -0.005 0.000 0.343 64 F C -0.964 174.817 175.800 -0.032 0.000 1.196 64 F CA -1.845 56.092 58.000 -0.105 0.000 1.021 64 F CB 0.887 39.601 39.000 -0.476 0.000 1.297 64 F HN 0.233 nan 8.300 nan 0.000 0.486 65 H N 6.374 125.282 119.070 -0.271 0.000 2.556 65 H HA 0.427 4.980 4.556 -0.004 0.000 0.310 65 H C -1.778 173.183 175.328 -0.611 0.000 1.057 65 H CA -0.509 55.377 56.048 -0.270 0.000 1.264 65 H CB 0.717 30.520 29.762 0.068 0.000 1.404 65 H HN 0.451 nan 8.280 nan 0.000 0.462 66 F N 6.297 125.604 119.950 -1.072 0.000 2.382 66 F HA 0.318 4.842 4.527 -0.005 0.000 0.361 66 F C -0.993 174.259 175.800 -0.913 0.000 1.109 66 F CA -0.604 56.776 58.000 -1.034 0.000 1.031 66 F CB 0.577 38.965 39.000 -1.020 0.000 1.234 66 F HN 0.680 nan 8.300 nan 0.000 0.445 67 N N 7.908 125.802 118.700 -1.344 0.000 2.762 67 N HA 0.340 5.077 4.740 -0.005 0.000 0.252 67 N C -3.061 171.755 175.510 -1.156 0.000 1.269 67 N CA -1.778 50.563 53.050 -1.182 0.000 0.799 67 N CB 1.373 39.198 38.487 -1.103 0.000 1.173 67 N HN 0.199 nan 8.380 nan 0.000 0.516 68 P HA 0.093 nan 4.420 nan 0.000 0.267 68 P C -0.916 175.688 177.300 -1.159 0.000 1.209 68 P CA 0.345 62.606 63.100 -1.397 0.000 0.763 68 P CB 0.516 31.062 31.700 -1.924 0.000 0.816 69 R N 2.685 122.593 120.500 -0.986 0.000 2.599 69 R HA 0.436 4.773 4.340 -0.005 0.000 0.295 69 R C -0.159 175.721 176.300 -0.701 0.000 0.963 69 R CA -0.530 55.167 56.100 -0.671 0.000 0.883 69 R CB 1.208 31.267 30.300 -0.403 0.000 1.171 69 R HN 0.391 nan 8.270 nan 0.000 0.450 70 F N 0.604 120.490 119.950 -0.107 0.000 2.678 70 F HA 0.288 4.813 4.527 -0.004 0.000 0.305 70 F C 0.622 176.409 175.800 -0.022 0.000 1.090 70 F CA -0.244 57.730 58.000 -0.043 0.000 1.272 70 F CB 0.441 39.435 39.000 -0.010 0.000 1.060 70 F HN 0.147 nan 8.300 nan 0.000 0.576 71 K N 0.677 121.127 120.400 0.083 0.000 2.168 71 K HA 0.392 4.709 4.320 -0.005 0.000 0.258 71 K C 0.582 177.202 176.600 0.034 0.000 1.010 71 K CA -0.390 55.931 56.287 0.057 0.000 0.929 71 K CB 0.737 33.253 32.500 0.027 0.000 0.998 71 K HN 0.049 nan 8.250 nan 0.000 0.479 72 R N -0.600 119.922 120.500 0.036 0.000 3.974 72 R HA -0.313 4.024 4.340 -0.005 0.000 0.376 72 R C 1.144 177.469 176.300 0.041 0.000 0.241 72 R CA 0.931 57.050 56.100 0.031 0.000 1.218 72 R CB -1.737 28.578 30.300 0.024 0.000 1.032 72 R HN 0.748 nan 8.270 nan 0.000 0.547 73 A N 1.450 124.294 122.820 0.041 0.000 2.123 73 A HA 0.383 4.700 4.320 -0.005 0.000 0.214 73 A C 0.997 178.609 177.584 0.048 0.000 1.152 73 A CA 1.764 53.830 52.037 0.048 0.000 0.728 73 A CB -0.239 18.789 19.000 0.046 0.000 0.814 73 A HN 1.565 nan 8.150 nan 0.000 0.464 74 G N -2.219 106.592 108.800 0.018 0.000 2.662 74 G HA2 0.235 4.192 3.960 -0.005 0.000 0.686 74 G HA3 0.235 4.192 3.960 -0.005 0.000 0.686 74 G C -0.316 174.523 174.900 -0.102 0.000 1.271 74 G CA -0.452 44.606 45.100 -0.070 0.000 0.816 74 G HN 2.227 nan 8.290 nan 0.000 0.608 75 C N -1.026 118.113 119.300 -0.268 0.000 3.249 75 C HA 0.811 5.268 4.460 -0.005 0.000 0.350 75 C C -0.639 174.070 174.990 -0.470 0.000 1.431 75 C CA -1.172 57.644 59.018 -0.337 0.000 1.209 75 C CB 0.781 28.259 27.740 -0.438 0.000 1.546 75 C HN 1.316 nan 8.230 nan 0.000 0.450 76 I N 1.634 121.917 120.570 -0.478 0.000 2.418 76 I HA 0.572 4.739 4.170 -0.005 0.000 0.287 76 I C -0.458 175.344 176.117 -0.526 0.000 1.008 76 I CA -0.614 60.328 61.300 -0.597 0.000 1.104 76 I CB 1.860 39.517 38.000 -0.572 0.000 1.264 76 I HN 0.589 nan 8.210 nan 0.000 0.438 77 V N 5.200 124.780 119.914 -0.558 0.000 2.481 77 V HA 0.386 4.504 4.120 -0.005 0.000 0.286 77 V C -0.233 175.611 176.094 -0.417 0.000 1.042 77 V CA -0.361 61.690 62.300 -0.415 0.000 0.928 77 V CB 1.494 33.097 31.823 -0.367 0.000 0.986 77 V HN 0.806 nan 8.190 nan 0.000 0.462 78 C N 4.678 123.855 119.300 -0.207 0.000 2.563 78 C HA 0.813 5.271 4.460 -0.005 0.000 0.314 78 C C 0.093 175.131 174.990 0.079 0.000 1.199 78 C CA -0.540 58.388 59.018 -0.150 0.000 1.564 78 C CB 1.473 29.206 27.740 -0.011 0.000 2.173 78 C HN 0.980 nan 8.230 nan 0.000 0.485 79 N N -0.281 118.482 118.700 0.105 0.000 3.261 79 N HA 0.518 5.255 4.740 -0.005 0.000 0.248 79 N C -1.744 174.067 175.510 0.501 0.000 1.498 79 N CA -0.203 53.067 53.050 0.366 0.000 0.884 79 N CB 2.113 40.728 38.487 0.213 0.000 1.428 79 N HN 0.630 nan 8.380 nan 0.000 0.517 80 T N 1.055 115.951 114.554 0.569 0.000 2.886 80 T HA 0.502 4.849 4.350 -0.005 0.000 0.292 80 T C -0.999 173.842 174.700 0.235 0.000 1.012 80 T CA -0.369 61.987 62.100 0.427 0.000 0.982 80 T CB 1.463 70.570 68.868 0.398 0.000 1.018 80 T HN 0.346 nan 8.240 nan 0.000 0.451 81 L N 4.596 125.749 121.223 -0.116 0.000 2.264 81 L HA 0.629 4.966 4.340 -0.005 0.000 0.287 81 L C -1.202 175.523 176.870 -0.241 0.000 1.039 81 L CA -0.285 54.243 54.840 -0.521 0.000 0.829 81 L CB 0.056 41.462 42.059 -1.088 0.000 1.211 81 L HN 0.616 nan 8.230 nan 0.000 0.427 82 I N 5.115 125.590 120.570 -0.158 0.000 2.362 82 I HA 0.321 4.489 4.170 -0.005 0.000 0.289 82 I C 0.206 176.257 176.117 -0.109 0.000 0.994 82 I CA -0.715 60.533 61.300 -0.086 0.000 1.158 82 I CB 1.088 39.078 38.000 -0.017 0.000 1.315 82 I HN 0.699 nan 8.210 nan 0.000 0.451 83 N N 5.581 124.219 118.700 -0.103 0.000 2.725 83 N HA -0.209 4.528 4.740 -0.005 0.000 0.251 83 N C -0.140 175.295 175.510 -0.125 0.000 1.031 83 N CA 0.651 53.645 53.050 -0.093 0.000 0.720 83 N CB -0.714 37.739 38.487 -0.057 0.000 0.930 83 N HN 0.768 nan 8.380 nan 0.000 0.543 84 E N -3.013 117.072 120.200 -0.193 0.000 3.496 84 E HA -0.275 4.073 4.350 -0.005 0.000 0.300 84 E C -0.782 175.661 176.600 -0.262 0.000 0.877 84 E CA 1.130 57.387 56.400 -0.238 0.000 1.050 84 E CB -0.822 28.788 29.700 -0.149 0.000 1.532 84 E HN 0.595 nan 8.360 nan 0.000 0.447 85 K N 0.264 120.520 120.400 -0.242 0.000 2.274 85 K HA 0.374 4.691 4.320 -0.005 0.000 0.262 85 K C -0.570 175.918 176.600 -0.187 0.000 0.961 85 K CA -0.536 55.655 56.287 -0.160 0.000 0.833 85 K CB 0.922 33.390 32.500 -0.053 0.000 1.102 85 K HN -0.001 nan 8.250 nan 0.000 0.436 86 W N 1.501 122.784 121.300 -0.030 0.000 2.190 86 W HA 0.208 4.865 4.660 -0.005 0.000 0.330 86 W C 1.150 177.675 176.519 0.009 0.000 1.299 86 W CA -0.213 57.117 57.345 -0.026 0.000 1.215 86 W CB 0.803 30.231 29.460 -0.054 0.000 1.147 86 W HN 0.757 nan 8.180 nan 0.000 0.563 87 G N 1.911 110.917 108.800 0.344 0.000 2.531 87 G HA2 0.311 4.269 3.960 -0.005 0.000 0.253 87 G HA3 0.311 4.269 3.960 -0.005 0.000 0.253 87 G C -0.330 174.690 174.900 0.200 0.000 1.439 87 G CA -0.933 44.303 45.100 0.227 0.000 1.056 87 G HN 0.317 nan 8.290 nan 0.000 0.555 88 R N 1.133 121.726 120.500 0.156 0.000 2.370 88 R HA 0.101 4.438 4.340 -0.005 0.000 0.309 88 R C -0.019 176.363 176.300 0.136 0.000 1.059 88 R CA 0.145 56.315 56.100 0.117 0.000 0.981 88 R CB 0.497 30.850 30.300 0.087 0.000 0.972 88 R HN 0.558 nan 8.270 nan 0.000 0.437 89 E N 2.412 122.660 120.200 0.080 0.000 2.384 89 E HA -0.013 4.335 4.350 -0.005 0.000 0.266 89 E C -0.415 176.230 176.600 0.075 0.000 1.012 89 E CA 0.377 56.808 56.400 0.053 0.000 0.901 89 E CB 0.694 30.370 29.700 -0.039 0.000 0.967 89 E HN 0.336 nan 8.360 nan 0.000 0.435 90 E N 3.185 123.458 120.200 0.120 0.000 2.102 90 E HA 0.287 4.634 4.350 -0.005 0.000 0.263 90 E C -0.579 176.023 176.600 0.003 0.000 0.894 90 E CA -0.257 56.209 56.400 0.109 0.000 0.746 90 E CB 1.017 30.860 29.700 0.239 0.000 1.129 90 E HN 0.330 nan 8.360 nan 0.000 0.416 91 I N 2.431 122.949 120.570 -0.086 0.000 2.336 91 I HA 0.205 4.372 4.170 -0.005 0.000 0.292 91 I C 0.022 175.943 176.117 -0.327 0.000 0.991 91 I CA -0.421 60.704 61.300 -0.291 0.000 1.227 91 I CB 1.625 39.367 38.000 -0.430 0.000 1.366 91 I HN 0.280 nan 8.210 nan 0.000 0.466 92 T N 5.741 120.083 114.554 -0.352 0.000 2.758 92 T HA 0.295 4.642 4.350 -0.005 0.000 0.285 92 T C 0.300 174.809 174.700 -0.319 0.000 0.981 92 T CA -0.110 61.859 62.100 -0.219 0.000 0.965 92 T CB 0.733 69.535 68.868 -0.110 0.000 0.927 92 T HN 0.336 nan 8.240 nan 0.000 0.448 93 Y N 0.942 121.213 120.300 -0.048 0.000 2.509 93 Y HA 0.089 4.636 4.550 -0.005 0.000 0.270 93 Y C 1.513 177.385 175.900 -0.046 0.000 1.103 93 Y CA -0.297 57.770 58.100 -0.055 0.000 1.278 93 Y CB 0.344 38.780 38.460 -0.040 0.000 1.087 93 Y HN 0.564 nan 8.280 nan 0.000 0.542 94 D N 0.452 120.909 120.400 0.096 0.000 2.619 94 D HA 0.004 4.641 4.640 -0.005 0.000 0.224 94 D C 0.047 176.347 176.300 -0.001 0.000 1.133 94 D CA 0.069 54.097 54.000 0.048 0.000 1.017 94 D CB 0.098 40.924 40.800 0.043 0.000 1.077 94 D HN -0.053 nan 8.370 nan 0.000 0.503 95 T N 1.387 115.935 114.554 -0.011 0.000 2.817 95 T HA 0.275 4.622 4.350 -0.005 0.000 0.293 95 T C -1.285 173.390 174.700 -0.042 0.000 0.964 95 T CA -1.431 60.645 62.100 -0.040 0.000 1.085 95 T CB 1.379 70.210 68.868 -0.062 0.000 0.921 95 T HN 0.134 nan 8.240 nan 0.000 0.502 96 P HA 0.196 nan 4.420 nan 0.000 0.245 96 P C -0.110 177.082 177.300 -0.179 0.000 1.203 96 P CA -0.058 62.929 63.100 -0.189 0.000 0.792 96 P CB 0.133 31.648 31.700 -0.309 0.000 0.997 97 F N 1.222 121.214 119.950 0.070 0.000 2.418 97 F HA 0.427 4.951 4.527 -0.005 0.000 0.341 97 F C 1.155 177.155 175.800 0.333 0.000 1.120 97 F CA 0.159 58.287 58.000 0.213 0.000 1.232 97 F CB 0.732 39.834 39.000 0.170 0.000 1.175 97 F HN -0.313 nan 8.300 nan 0.000 0.569 98 K N 1.901 122.661 120.400 0.600 0.000 2.542 98 K HA 0.354 4.671 4.320 -0.005 0.000 0.259 98 K C -0.796 175.933 176.600 0.215 0.000 0.932 98 K CA -0.954 55.575 56.287 0.404 0.000 0.820 98 K CB 1.799 34.438 32.500 0.232 0.000 1.345 98 K HN 0.572 nan 8.250 nan 0.000 0.432 99 R N 2.200 122.723 120.500 0.038 0.000 2.640 99 R HA -0.062 4.275 4.340 -0.005 0.000 0.270 99 R C -0.150 176.153 176.300 0.005 0.000 1.024 99 R CA 0.940 56.961 56.100 -0.131 0.000 1.085 99 R CB 0.154 30.381 30.300 -0.123 0.000 0.963 99 R HN 0.857 nan 8.270 nan 0.000 0.426 100 E N -0.657 119.550 120.200 0.012 0.000 4.028 100 E HA -0.190 4.157 4.350 -0.005 0.000 0.343 100 E C -0.659 176.001 176.600 0.101 0.000 0.700 100 E CA 1.244 57.682 56.400 0.063 0.000 1.288 100 E CB -0.379 29.344 29.700 0.038 0.000 1.677 100 E HN 0.426 nan 8.360 nan 0.000 0.424 101 K N 1.041 121.530 120.400 0.148 0.000 2.292 101 K HA 0.460 4.777 4.320 -0.005 0.000 0.257 101 K C -0.184 176.564 176.600 0.247 0.000 0.940 101 K CA -0.516 55.873 56.287 0.170 0.000 0.811 101 K CB 1.972 34.577 32.500 0.175 0.000 1.120 101 K HN -0.107 nan 8.250 nan 0.000 0.428 102 S N 2.317 118.113 115.700 0.160 0.000 2.573 102 S HA 0.353 4.820 4.470 -0.005 0.000 0.277 102 S C -0.049 174.644 174.600 0.155 0.000 1.346 102 S CA -0.192 58.061 58.200 0.088 0.000 1.034 102 S CB -0.090 63.141 63.200 0.051 0.000 0.879 102 S HN 0.448 nan 8.310 nan 0.000 0.528 103 F N -0.691 119.335 119.950 0.127 0.000 2.643 103 F HA 0.765 5.290 4.527 -0.004 0.000 0.314 103 F C -0.672 175.171 175.800 0.072 0.000 1.096 103 F CA -1.227 56.846 58.000 0.121 0.000 0.953 103 F CB 1.424 40.602 39.000 0.297 0.000 1.345 103 F HN 0.490 nan 8.300 nan 0.000 0.468 104 E N 2.105 122.504 120.200 0.330 0.000 2.241 104 E HA 0.544 4.891 4.350 -0.005 0.000 0.263 104 E C -1.827 174.932 176.600 0.264 0.000 0.882 104 E CA -0.638 55.908 56.400 0.244 0.000 0.769 104 E CB 1.878 31.631 29.700 0.089 0.000 1.185 104 E HN 0.769 nan 8.360 nan 0.000 0.415 105 I N 4.181 124.921 120.570 0.283 0.000 2.354 105 I HA 0.292 4.459 4.170 -0.005 0.000 0.292 105 I C -0.548 175.579 176.117 0.017 0.000 0.989 105 I CA -1.006 60.376 61.300 0.136 0.000 1.188 105 I CB 1.771 39.851 38.000 0.134 0.000 1.342 105 I HN 0.259 nan 8.210 nan 0.000 0.457 106 V N 7.673 127.578 119.914 -0.016 0.000 2.384 106 V HA 0.412 4.529 4.120 -0.005 0.000 0.287 106 V C 0.021 176.095 176.094 -0.034 0.000 1.020 106 V CA -0.445 61.839 62.300 -0.028 0.000 0.850 106 V CB 1.583 33.405 31.823 -0.002 0.000 0.987 106 V HN 0.478 nan 8.190 nan 0.000 0.436 107 I N 5.662 126.214 120.570 -0.030 0.000 2.312 107 I HA 0.426 4.593 4.170 -0.005 0.000 0.290 107 I C 0.015 176.204 176.117 0.120 0.000 1.008 107 I CA -0.010 61.317 61.300 0.045 0.000 1.226 107 I CB 1.269 39.296 38.000 0.044 0.000 1.371 107 I HN 0.561 nan 8.210 nan 0.000 0.468 108 M N 7.483 127.172 119.600 0.148 0.000 2.129 108 M HA 0.428 4.905 4.480 -0.005 0.000 0.348 108 M C -1.192 175.219 176.300 0.186 0.000 1.116 108 M CA -0.654 54.729 55.300 0.139 0.000 1.022 108 M CB 1.105 33.759 32.600 0.091 0.000 1.599 108 M HN 0.258 nan 8.290 nan 0.000 0.449 109 V N 6.970 126.991 119.914 0.178 0.000 2.408 109 V HA 0.310 4.428 4.120 -0.005 0.000 0.267 109 V C 0.260 176.361 176.094 0.012 0.000 1.047 109 V CA -0.339 62.005 62.300 0.073 0.000 0.937 109 V CB 0.569 32.467 31.823 0.124 0.000 0.999 109 V HN 0.843 nan 8.190 nan 0.000 0.472 110 L N 4.747 125.937 121.223 -0.055 0.000 2.492 110 L HA 0.507 4.844 4.340 -0.005 0.000 0.263 110 L C 1.740 178.619 176.870 0.016 0.000 1.062 110 L CA -0.949 53.872 54.840 -0.032 0.000 0.817 110 L CB 0.930 42.949 42.059 -0.067 0.000 1.441 110 L HN 0.647 nan 8.230 nan 0.000 0.493 111 K N -0.047 120.357 120.400 0.006 0.000 2.097 111 K HA -0.123 4.194 4.320 -0.005 0.000 0.205 111 K C 0.559 177.209 176.600 0.084 0.000 1.050 111 K CA 1.736 58.045 56.287 0.037 0.000 0.938 111 K CB -0.117 32.389 32.500 0.009 0.000 0.718 111 K HN 0.729 nan 8.250 nan 0.000 0.442 112 D N 1.104 121.469 120.400 -0.058 0.000 2.417 112 D HA 0.028 4.665 4.640 -0.005 0.000 0.207 112 D C 0.464 176.418 176.300 -0.577 0.000 1.075 112 D CA 0.117 54.028 54.000 -0.149 0.000 0.851 112 D CB 0.237 40.971 40.800 -0.110 0.000 0.976 112 D HN 0.463 nan 8.370 nan 0.000 0.505 113 K N -1.296 118.590 120.400 -0.857 0.000 2.672 113 K HA 0.408 4.725 4.320 -0.005 0.000 0.295 113 K C -1.667 174.468 176.600 -0.774 0.000 1.042 113 K CA -0.896 54.818 56.287 -0.955 0.000 0.869 113 K CB 0.433 32.706 32.500 -0.379 0.000 1.541 113 K HN -0.196 nan 8.250 nan 0.000 0.396 114 F N 1.222 120.966 119.950 -0.344 0.000 2.399 114 F HA 0.330 4.855 4.527 -0.005 0.000 0.334 114 F C 0.219 175.963 175.800 -0.093 0.000 1.097 114 F CA -0.208 57.668 58.000 -0.206 0.000 1.076 114 F CB 2.011 40.701 39.000 -0.517 0.000 1.162 114 F HN 0.533 nan 8.300 nan 0.000 0.495 115 Q N 2.856 122.757 119.800 0.168 0.000 2.333 115 Q HA 0.655 4.992 4.340 -0.005 0.000 0.268 115 Q C -2.080 174.016 176.000 0.161 0.000 1.007 115 Q CA -0.607 55.300 55.803 0.174 0.000 0.810 115 Q CB 1.691 30.514 28.738 0.140 0.000 1.264 115 Q HN 0.545 nan 8.270 nan 0.000 0.452 116 V N 2.820 122.811 119.914 0.128 0.000 2.409 116 V HA 0.834 4.952 4.120 -0.005 0.000 0.291 116 V C -0.379 175.709 176.094 -0.009 0.000 1.020 116 V CA -0.633 61.687 62.300 0.033 0.000 0.848 116 V CB 1.181 32.988 31.823 -0.027 0.000 0.990 116 V HN 0.877 nan 8.190 nan 0.000 0.430 117 A N 4.576 127.398 122.820 0.005 0.000 2.337 117 A HA 0.917 5.234 4.320 -0.005 0.000 0.329 117 A C -0.842 176.730 177.584 -0.021 0.000 1.146 117 A CA -0.593 51.444 52.037 -0.000 0.000 0.800 117 A CB 1.700 20.729 19.000 0.050 0.000 1.220 117 A HN 0.695 nan 8.150 nan 0.000 0.472 118 V N 2.882 122.766 119.914 -0.050 0.000 2.531 118 V HA 0.346 4.463 4.120 -0.005 0.000 0.301 118 V C -0.300 175.759 176.094 -0.059 0.000 1.034 118 V CA -0.832 61.420 62.300 -0.079 0.000 0.865 118 V CB 1.340 32.998 31.823 -0.274 0.000 0.995 118 V HN 0.986 nan 8.190 nan 0.000 0.424 119 N N 3.608 122.306 118.700 -0.002 0.000 2.727 119 N HA -0.208 4.529 4.740 -0.005 0.000 0.249 119 N C 1.153 176.668 175.510 0.008 0.000 1.048 119 N CA 1.477 54.534 53.050 0.012 0.000 0.714 119 N CB -1.115 37.373 38.487 0.001 0.000 0.959 119 N HN 1.643 nan 8.380 nan 0.000 0.544 120 G N -1.301 107.507 108.800 0.014 0.000 2.155 120 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.257 120 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.257 120 G C -0.120 174.795 174.900 0.025 0.000 0.983 120 G CA 1.010 46.122 45.100 0.020 0.000 0.676 120 G HN 0.591 nan 8.290 nan 0.000 0.528 121 K N -0.069 120.342 120.400 0.018 0.000 2.324 121 K HA 0.468 4.785 4.320 -0.005 0.000 0.253 121 K C -0.168 176.462 176.600 0.050 0.000 0.932 121 K CA -1.118 55.191 56.287 0.036 0.000 0.799 121 K CB 1.747 34.255 32.500 0.013 0.000 1.154 121 K HN 0.344 nan 8.250 nan 0.000 0.425 122 H N 1.078 120.154 119.070 0.010 0.000 3.001 122 H HA -0.015 4.538 4.556 -0.005 0.000 0.334 122 H C -0.081 175.263 175.328 0.027 0.000 1.034 122 H CA 1.291 57.352 56.048 0.022 0.000 1.420 122 H CB 0.788 30.565 29.762 0.024 0.000 1.405 122 H HN 0.605 nan 8.280 nan 0.000 0.593 123 T N 4.474 118.631 114.554 -0.661 0.000 3.182 123 T HA 0.198 4.545 4.350 -0.005 0.000 0.244 123 T C -0.627 173.808 174.700 -0.441 0.000 0.981 123 T CA 0.675 62.545 62.100 -0.383 0.000 1.182 123 T CB 0.259 69.050 68.868 -0.129 0.000 1.043 123 T HN 0.553 nan 8.240 nan 0.000 0.424 124 L N -1.016 119.941 121.223 -0.444 0.000 2.775 124 L HA 0.707 5.045 4.340 -0.005 0.000 0.263 124 L C -1.964 174.976 176.870 0.116 0.000 1.017 124 L CA -1.147 53.645 54.840 -0.080 0.000 0.891 124 L CB 1.356 43.477 42.059 0.105 0.000 1.482 124 L HN -0.064 nan 8.230 nan 0.000 0.410 125 L N 1.365 122.716 121.223 0.214 0.000 2.334 125 L HA 0.598 4.936 4.340 -0.005 0.000 0.276 125 L C -1.552 175.460 176.870 0.236 0.000 1.014 125 L CA -0.685 54.281 54.840 0.210 0.000 0.815 125 L CB 2.040 44.191 42.059 0.153 0.000 1.268 125 L HN 0.756 nan 8.230 nan 0.000 0.428 126 Y N 1.260 121.578 120.300 0.031 0.000 2.322 126 Y HA 0.522 5.070 4.550 -0.004 0.000 0.324 126 Y C 0.431 176.281 175.900 -0.085 0.000 1.027 126 Y CA -0.751 57.361 58.100 0.019 0.000 1.179 126 Y CB 1.712 40.185 38.460 0.022 0.000 1.136 126 Y HN 0.597 nan 8.280 nan 0.000 0.449 127 G N 4.217 112.769 108.800 -0.414 0.000 2.432 127 G HA2 0.070 4.027 3.960 -0.005 0.000 0.239 127 G HA3 0.070 4.027 3.960 -0.005 0.000 0.239 127 G C -0.620 174.109 174.900 -0.285 0.000 1.291 127 G CA -0.355 44.522 45.100 -0.371 0.000 0.863 127 G HN 0.704 nan 8.290 nan 0.000 0.560 128 H N 1.421 120.437 119.070 -0.089 0.000 2.929 128 H HA 0.131 4.684 4.556 -0.005 0.000 0.317 128 H C 1.175 176.523 175.328 0.033 0.000 1.031 128 H CA 0.220 56.276 56.048 0.013 0.000 1.466 128 H CB 1.199 30.926 29.762 -0.059 0.000 1.482 128 H HN 0.609 nan 8.280 nan 0.000 0.561 129 R N 2.422 123.080 120.500 0.263 0.000 2.250 129 R HA 0.300 4.637 4.340 -0.005 0.000 0.194 129 R C 0.254 176.650 176.300 0.160 0.000 0.927 129 R CA 0.328 56.535 56.100 0.178 0.000 1.052 129 R CB 0.965 31.383 30.300 0.197 0.000 1.055 129 R HN 0.383 nan 8.270 nan 0.000 0.537 130 I N 1.108 121.793 120.570 0.192 0.000 2.404 130 I HA 0.253 4.420 4.170 -0.005 0.000 0.293 130 I C 0.476 176.629 176.117 0.059 0.000 0.992 130 I CA -0.908 60.465 61.300 0.121 0.000 1.149 130 I CB 1.918 40.000 38.000 0.137 0.000 1.315 130 I HN 0.051 nan 8.210 nan 0.000 0.446 131 G N 7.074 115.881 108.800 0.010 0.000 2.138 131 G HA2 0.021 3.978 3.960 -0.005 0.000 0.244 131 G HA3 0.021 3.978 3.960 -0.005 0.000 0.244 131 G C -1.536 173.305 174.900 -0.098 0.000 1.166 131 G CA -0.600 44.464 45.100 -0.060 0.000 0.902 131 G HN 0.495 nan 8.290 nan 0.000 0.460 132 P HA -0.085 nan 4.420 nan 0.000 0.226 132 P C 1.532 178.804 177.300 -0.047 0.000 1.153 132 P CA 0.830 63.813 63.100 -0.195 0.000 0.777 132 P CB 0.327 31.745 31.700 -0.470 0.000 0.794 133 E N 1.554 121.723 120.200 -0.052 0.000 2.401 133 E HA -0.172 4.175 4.350 -0.005 0.000 0.199 133 E C 1.130 177.732 176.600 0.003 0.000 1.023 133 E CA 1.049 57.438 56.400 -0.018 0.000 0.859 133 E CB -0.633 29.052 29.700 -0.026 0.000 0.780 133 E HN 0.311 nan 8.360 nan 0.000 0.523 134 K N 0.602 121.010 120.400 0.014 0.000 2.426 134 K HA 0.233 4.550 4.320 -0.005 0.000 0.193 134 K C 0.720 177.350 176.600 0.051 0.000 1.028 134 K CA 0.016 56.319 56.287 0.027 0.000 1.047 134 K CB 0.334 32.850 32.500 0.028 0.000 0.821 134 K HN 0.164 nan 8.250 nan 0.000 0.513 135 I N 3.397 124.014 120.570 0.078 0.000 2.421 135 I HA -0.044 4.124 4.170 -0.005 0.000 0.291 135 I C 0.315 176.486 176.117 0.090 0.000 1.089 135 I CA 0.062 61.431 61.300 0.115 0.000 1.354 135 I CB 0.449 38.561 38.000 0.187 0.000 1.413 135 I HN 0.145 nan 8.210 nan 0.000 0.513 136 D N 2.362 122.805 120.400 0.073 0.000 2.527 136 D HA 0.098 4.736 4.640 -0.005 0.000 0.224 136 D C 0.026 176.360 176.300 0.057 0.000 1.217 136 D CA -0.076 53.952 54.000 0.046 0.000 0.819 136 D CB 0.654 41.464 40.800 0.016 0.000 1.061 136 D HN 0.286 nan 8.370 nan 0.000 0.515 137 T N 0.542 115.151 114.554 0.091 0.000 2.933 137 T HA 0.493 4.840 4.350 -0.005 0.000 0.305 137 T C -1.539 173.251 174.700 0.150 0.000 1.092 137 T CA -0.696 61.461 62.100 0.096 0.000 1.008 137 T CB 2.191 71.097 68.868 0.062 0.000 1.102 137 T HN 0.091 nan 8.240 nan 0.000 0.469 138 L N 2.384 123.715 121.223 0.179 0.000 2.313 138 L HA 0.867 5.204 4.340 -0.005 0.000 0.283 138 L C -0.029 176.938 176.870 0.162 0.000 1.013 138 L CA 0.042 55.020 54.840 0.230 0.000 0.816 138 L CB 1.101 43.380 42.059 0.368 0.000 1.236 138 L HN 0.788 nan 8.230 nan 0.000 0.419 139 G N 5.999 114.880 108.800 0.134 0.000 2.530 139 G HA2 0.678 4.635 3.960 -0.005 0.000 0.316 139 G HA3 0.678 4.635 3.960 -0.005 0.000 0.316 139 G C -1.251 173.563 174.900 -0.142 0.000 1.298 139 G CA -0.449 44.611 45.100 -0.066 0.000 0.948 139 G HN 0.599 nan 8.290 nan 0.000 0.486 140 I N 1.623 121.973 120.570 -0.367 0.000 2.466 140 I HA 0.451 4.618 4.170 -0.005 0.000 0.289 140 I C -1.148 174.742 176.117 -0.379 0.000 1.026 140 I CA -0.764 60.425 61.300 -0.185 0.000 1.078 140 I CB 1.905 39.895 38.000 -0.017 0.000 1.249 140 I HN 0.421 nan 8.210 nan 0.000 0.429 141 Y N 3.158 123.549 120.300 0.152 0.000 2.609 141 Y HA 0.824 5.371 4.550 -0.004 0.000 0.342 141 Y C 0.695 176.676 175.900 0.135 0.000 1.058 141 Y CA -0.642 57.532 58.100 0.123 0.000 1.055 141 Y CB 2.036 40.564 38.460 0.113 0.000 1.292 141 Y HN 0.799 nan 8.280 nan 0.000 0.476 142 G N 1.165 110.126 108.800 0.269 0.000 2.627 142 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.214 142 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.214 142 G C -1.397 173.585 174.900 0.136 0.000 1.331 142 G CA -1.138 44.079 45.100 0.195 0.000 0.891 142 G HN 0.410 nan 8.290 nan 0.000 0.539 143 K N 0.329 120.805 120.400 0.126 0.000 2.171 143 K HA 0.541 4.858 4.320 -0.005 0.000 0.274 143 K C -0.265 176.326 176.600 -0.015 0.000 1.110 143 K CA 0.002 56.316 56.287 0.044 0.000 0.952 143 K CB 0.649 33.167 32.500 0.030 0.000 1.309 143 K HN 1.193 nan 8.250 nan 0.000 0.414 144 V N 2.506 122.344 119.914 -0.128 0.000 3.000 144 V HA 0.277 4.395 4.120 -0.005 0.000 0.300 144 V C -1.631 174.283 176.094 -0.300 0.000 1.251 144 V CA -1.030 61.077 62.300 -0.322 0.000 0.972 144 V CB 2.435 33.820 31.823 -0.730 0.000 1.065 144 V HN 0.710 nan 8.190 nan 0.000 0.431 145 N N 6.079 124.531 118.700 -0.413 0.000 2.425 145 N HA 0.425 5.162 4.740 -0.005 0.000 0.268 145 N C -1.199 174.090 175.510 -0.368 0.000 0.991 145 N CA -0.434 52.394 53.050 -0.371 0.000 0.931 145 N CB 1.300 39.464 38.487 -0.538 0.000 1.130 145 N HN 0.588 nan 8.380 nan 0.000 0.493 146 I N 4.344 124.771 120.570 -0.239 0.000 2.321 146 I HA 0.164 4.332 4.170 -0.005 0.000 0.291 146 I C 1.322 177.372 176.117 -0.111 0.000 0.998 146 I CA -0.388 60.752 61.300 -0.265 0.000 1.227 146 I CB 0.849 38.709 38.000 -0.234 0.000 1.368 146 I HN 0.643 nan 8.210 nan 0.000 0.466 147 H N 3.341 122.319 119.070 -0.152 0.000 2.384 147 H HA 0.080 4.634 4.556 -0.004 0.000 0.300 147 H C 0.423 175.719 175.328 -0.054 0.000 1.057 147 H CA 0.396 56.397 56.048 -0.078 0.000 1.370 147 H CB 0.524 30.241 29.762 -0.075 0.000 1.417 147 H HN 0.665 nan 8.280 nan 0.000 0.527 148 S N 0.075 115.755 115.700 -0.034 0.000 2.552 148 S HA 0.466 4.934 4.470 -0.005 0.000 0.272 148 S C -1.369 173.077 174.600 -0.257 0.000 1.150 148 S CA -1.024 57.083 58.200 -0.156 0.000 0.849 148 S CB 1.634 64.774 63.200 -0.099 0.000 1.113 148 S HN 0.136 nan 8.310 nan 0.000 0.458 149 I N 1.275 121.633 120.570 -0.354 0.000 2.498 149 I HA 0.755 4.922 4.170 -0.005 0.000 0.290 149 I C 0.383 176.240 176.117 -0.432 0.000 1.032 149 I CA -0.494 60.567 61.300 -0.398 0.000 1.073 149 I CB 2.215 39.961 38.000 -0.425 0.000 1.251 149 I HN 0.996 nan 8.210 nan 0.000 0.426 150 G N 4.916 113.406 108.800 -0.517 0.000 2.620 150 G HA2 0.777 4.735 3.960 -0.005 0.000 0.301 150 G HA3 0.777 4.735 3.960 -0.005 0.000 0.301 150 G C -1.598 172.926 174.900 -0.627 0.000 1.347 150 G CA -0.391 44.461 45.100 -0.414 0.000 0.971 150 G HN 0.283 nan 8.290 nan 0.000 0.488 151 F N 0.561 120.366 119.950 -0.242 0.000 2.507 151 F HA 0.648 5.172 4.527 -0.004 0.000 0.325 151 F C 0.484 175.957 175.800 -0.545 0.000 1.116 151 F CA -0.906 56.802 58.000 -0.486 0.000 0.930 151 F CB 2.874 41.412 39.000 -0.770 0.000 1.146 151 F HN 0.396 nan 8.300 nan 0.000 0.447 152 S N 3.143 118.633 115.700 -0.351 0.000 2.640 152 S HA 0.466 4.933 4.470 -0.005 0.000 0.320 152 S C -0.009 174.441 174.600 -0.250 0.000 1.097 152 S CA -0.476 57.579 58.200 -0.241 0.000 1.092 152 S CB 0.121 63.267 63.200 -0.091 0.000 0.988 152 S HN 0.487 nan 8.310 nan 0.000 0.470 153 F N 2.586 122.601 119.950 0.108 0.000 2.530 153 F HA 0.239 4.763 4.527 -0.004 0.000 0.292 153 F C 1.850 177.686 175.800 0.060 0.000 1.109 153 F CA -0.139 57.912 58.000 0.085 0.000 1.450 153 F CB -0.777 38.260 39.000 0.060 0.000 1.114 153 F HN 0.440 nan 8.300 nan 0.000 0.560 154 S N 0.000 115.818 115.700 0.197 0.000 2.498 154 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 154 S CA 0.000 58.275 58.200 0.125 0.000 1.107 154 S CB 0.000 63.249 63.200 0.082 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517