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 1z7k_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcAAN SIPYQVSLNX XSGSHFcGGS LINSQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNIDV LEGNEQFINA AKIITHPNFN GNTLDNDIML IKLSSPATLN DATA SEQUENCE SRVATVSLPR XScAAXAGTE cLISGWGNTK SSGSSYPSLL QcLKAPVLSD DATA SEQUENCE SScKSSYPGQ ITGNMIcVFL EGKDScQGDS GGPVVcNGQX XXXLQGIVSW DATA SEQUENCE GYXGcQKNKP GVYTKVcNYV NWIQQTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.097 176.117 -0.034 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 16 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 17 V N 4.389 124.298 119.914 -0.009 0.000 2.427 17 V HA 0.675 4.795 4.120 -0.000 0.000 0.286 17 V C 1.121 177.214 176.094 -0.001 0.000 1.034 17 V CA 0.576 62.868 62.300 -0.014 0.000 0.893 17 V CB 1.159 32.977 31.823 -0.008 0.000 0.982 17 V HN 1.137 nan 8.190 nan 0.000 0.452 18 G N 3.411 112.204 108.800 -0.012 0.000 2.148 18 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.254 18 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.254 18 G C 0.466 175.374 174.900 0.015 0.000 0.981 18 G CA 0.193 45.288 45.100 -0.008 0.000 0.670 18 G HN 1.299 nan 8.290 nan 0.000 0.528 19 G N -0.737 108.066 108.800 0.004 0.000 2.702 19 G HA2 0.851 4.811 3.960 -0.000 0.000 0.254 19 G HA3 0.851 4.811 3.960 -0.000 0.000 0.254 19 G C -0.304 174.634 174.900 0.063 0.000 1.380 19 G CA -0.396 44.707 45.100 0.005 0.000 1.042 19 G HN 1.234 nan 8.290 nan 0.000 0.557 20 Y N -3.091 117.193 120.300 -0.026 0.000 2.605 20 Y HA 0.689 5.239 4.550 -0.000 0.000 0.343 20 Y C -0.066 175.812 175.900 -0.037 0.000 1.036 20 Y CA -1.388 56.696 58.100 -0.027 0.000 1.065 20 Y CB 0.655 39.102 38.460 -0.020 0.000 1.288 20 Y HN 0.381 nan 8.280 nan 0.000 0.481 21 T N 2.666 117.291 114.554 0.119 0.000 2.784 21 T HA 0.165 4.515 4.350 -0.000 0.000 0.291 21 T C -0.102 174.654 174.700 0.093 0.000 0.942 21 T CA -0.264 61.854 62.100 0.031 0.000 1.161 21 T CB -0.740 68.162 68.868 0.057 0.000 0.885 21 T HN 0.755 nan 8.240 nan 0.000 0.534 22 c N 3.557 122.116 118.600 -0.069 0.000 2.679 22 c HA 0.475 5.045 4.570 -0.000 0.000 0.417 22 c C 1.524 175.660 174.090 0.076 0.000 1.302 22 c CA -1.115 55.212 56.329 -0.004 0.000 1.973 22 c CB -0.941 41.491 42.510 -0.131 0.000 2.715 22 c HN 0.996 nan 8.230 nan 0.000 0.628 23 A N 2.545 125.428 122.820 0.104 0.000 2.386 23 A HA 0.539 4.859 4.320 -0.000 0.000 0.248 23 A C 0.629 178.244 177.584 0.053 0.000 1.082 23 A CA 0.112 52.194 52.037 0.076 0.000 0.789 23 A CB 0.026 19.064 19.000 0.063 0.000 1.025 23 A HN 1.525 nan 8.150 nan 0.000 0.490 24 A N 2.244 125.094 122.820 0.051 0.000 2.546 24 A HA 0.368 4.688 4.320 -0.000 0.000 0.243 24 A C 0.908 178.494 177.584 0.003 0.000 1.063 24 A CA 0.453 52.506 52.037 0.026 0.000 0.757 24 A CB -0.453 18.512 19.000 -0.059 0.000 0.991 24 A HN 1.329 nan 8.150 nan 0.000 0.503 25 N N 1.078 119.780 118.700 0.003 0.000 2.828 25 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 25 N C 1.050 176.550 175.510 -0.017 0.000 1.044 25 N CA 1.456 54.501 53.050 -0.008 0.000 0.851 25 N CB -1.638 36.845 38.487 -0.007 0.000 1.136 25 N HN 0.644 nan 8.380 nan 0.000 0.572 26 S N -0.105 115.582 115.700 -0.021 0.000 2.406 26 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 26 S C 1.045 175.597 174.600 -0.080 0.000 1.020 26 S CA 0.509 58.697 58.200 -0.019 0.000 0.965 26 S CB 0.432 63.634 63.200 0.003 0.000 0.798 26 S HN 0.327 nan 8.310 nan 0.000 0.488 27 I N 2.368 122.825 120.570 -0.189 0.000 2.905 27 I HA 0.238 4.408 4.170 -0.000 0.000 0.297 27 I C -2.152 173.662 176.117 -0.504 0.000 1.358 27 I CA -2.242 58.767 61.300 -0.485 0.000 0.975 27 I CB 0.403 38.108 38.000 -0.492 0.000 1.857 27 I HN 0.011 nan 8.210 nan 0.000 0.612 28 P HA -0.118 nan 4.420 nan 0.000 0.230 28 P C 0.996 178.256 177.300 -0.065 0.000 1.158 28 P CA 1.138 64.166 63.100 -0.118 0.000 0.769 28 P CB -0.014 31.683 31.700 -0.005 0.000 0.807 29 Y N -2.478 117.850 120.300 0.047 0.000 2.482 29 Y HA 0.341 4.890 4.550 -0.000 0.000 0.270 29 Y C 1.176 177.114 175.900 0.063 0.000 1.152 29 Y CA -0.859 57.273 58.100 0.053 0.000 1.292 29 Y CB -1.094 37.390 38.460 0.041 0.000 1.070 29 Y HN -0.200 nan 8.280 nan 0.000 0.528 30 Q N 2.605 122.311 119.800 -0.155 0.000 2.313 30 Q HA 0.320 4.660 4.340 -0.000 0.000 0.266 30 Q C -0.255 175.832 176.000 0.145 0.000 0.989 30 Q CA 0.051 55.852 55.803 -0.004 0.000 0.890 30 Q CB 1.808 30.430 28.738 -0.192 0.000 1.200 30 Q HN 0.411 nan 8.270 nan 0.000 0.396 31 V N -0.095 119.942 119.914 0.205 0.000 3.046 31 V HA 0.782 4.902 4.120 -0.000 0.000 0.316 31 V C -0.474 175.792 176.094 0.286 0.000 1.104 31 V CA -0.921 61.509 62.300 0.216 0.000 1.006 31 V CB 2.092 33.988 31.823 0.121 0.000 1.058 31 V HN 0.657 nan 8.190 nan 0.000 0.440 32 S N 2.200 117.999 115.700 0.165 0.000 2.454 32 S HA 0.716 5.185 4.470 -0.000 0.000 0.306 32 S C -0.721 173.805 174.600 -0.124 0.000 1.100 32 S CA -0.754 57.498 58.200 0.087 0.000 1.087 32 S CB 0.739 63.864 63.200 -0.126 0.000 1.019 32 S HN 0.785 nan 8.310 nan 0.000 0.480 33 L N 5.209 126.224 121.223 -0.347 0.000 2.275 33 L HA 0.529 4.869 4.340 -0.000 0.000 0.288 33 L C 0.587 177.075 176.870 -0.636 0.000 1.046 33 L CA -0.641 53.871 54.840 -0.546 0.000 0.805 33 L CB 0.982 42.522 42.059 -0.865 0.000 1.193 33 L HN 0.682 nan 8.230 nan 0.000 0.426 38 G N 0.934 109.710 108.800 -0.040 0.000 2.541 38 G HA2 0.034 3.994 3.960 -0.000 0.000 0.201 38 G HA3 0.034 3.994 3.960 -0.000 0.000 0.201 38 G C 0.096 174.968 174.900 -0.046 0.000 1.026 38 G CA 0.344 45.412 45.100 -0.052 0.000 0.687 38 G HN 2.109 nan 8.290 nan 0.000 0.492 39 S N -0.937 114.754 115.700 -0.014 0.000 2.625 39 S HA 0.602 5.072 4.470 -0.000 0.000 0.271 39 S C -0.701 173.929 174.600 0.050 0.000 1.161 39 S CA 0.064 58.257 58.200 -0.011 0.000 0.820 39 S CB 1.871 65.061 63.200 -0.016 0.000 1.137 39 S HN 1.389 nan 8.310 nan 0.000 0.470 40 H N 0.577 119.589 119.070 -0.097 0.000 2.964 40 H HA 0.386 4.942 4.556 -0.000 0.000 0.328 40 H C 0.316 175.647 175.328 0.006 0.000 1.030 40 H CA 0.759 56.728 56.048 -0.132 0.000 1.445 40 H CB 0.230 29.862 29.762 -0.217 0.000 1.449 40 H HN 0.672 nan 8.280 nan 0.000 0.581 41 F N 0.779 120.335 119.950 -0.657 0.000 2.856 41 F HA 0.421 4.948 4.527 -0.000 0.000 0.338 41 F C -0.478 175.061 175.800 -0.435 0.000 1.005 41 F CA -0.608 57.143 58.000 -0.416 0.000 1.155 41 F CB 0.186 39.052 39.000 -0.223 0.000 1.010 41 F HN 0.477 nan 8.300 nan 0.000 0.587 42 c N 0.723 118.628 118.600 -1.158 0.000 3.288 42 c HA 0.797 5.367 4.570 -0.000 0.000 0.318 42 c C 0.646 174.465 174.090 -0.452 0.000 1.356 42 c CA -0.503 55.459 56.329 -0.612 0.000 1.359 42 c CB 1.174 43.386 42.510 -0.497 0.000 1.688 42 c HN 0.695 nan 8.230 nan 0.000 0.467 43 G N -0.252 108.507 108.800 -0.068 0.000 2.531 43 G HA2 0.813 4.773 3.960 -0.000 0.000 0.313 43 G HA3 0.813 4.773 3.960 -0.000 0.000 0.313 43 G C -0.297 174.613 174.900 0.016 0.000 1.238 43 G CA 0.195 45.358 45.100 0.104 0.000 0.994 43 G HN 1.417 nan 8.290 nan 0.000 0.493 44 G N -1.895 106.955 108.800 0.083 0.000 2.550 44 G HA2 0.524 4.484 3.960 -0.000 0.000 0.293 44 G HA3 0.524 4.484 3.960 -0.000 0.000 0.293 44 G C -1.447 173.533 174.900 0.133 0.000 1.402 44 G CA -0.289 44.856 45.100 0.076 0.000 0.784 44 G HN 0.893 nan 8.290 nan 0.000 0.482 45 S N -0.610 115.172 115.700 0.137 0.000 2.594 45 S HA 0.489 4.959 4.470 -0.000 0.000 0.296 45 S C -0.858 173.838 174.600 0.161 0.000 1.124 45 S CA -0.473 57.840 58.200 0.188 0.000 1.011 45 S CB 1.676 64.965 63.200 0.147 0.000 1.016 45 S HN 0.741 nan 8.310 nan 0.000 0.485 46 L N 5.097 126.432 121.223 0.188 0.000 2.369 46 L HA 0.411 4.750 4.340 -0.000 0.000 0.279 46 L C 0.709 177.661 176.870 0.136 0.000 1.108 46 L CA 0.294 55.228 54.840 0.157 0.000 0.852 46 L CB 0.086 42.238 42.059 0.155 0.000 1.169 46 L HN 0.817 nan 8.230 nan 0.000 0.452 47 I N 1.116 121.762 120.570 0.126 0.000 3.854 47 I HA 0.391 4.561 4.170 -0.000 0.000 0.312 47 I C 0.044 176.214 176.117 0.088 0.000 1.273 47 I CA -0.114 61.238 61.300 0.086 0.000 1.298 47 I CB -0.044 37.995 38.000 0.065 0.000 1.071 47 I HN 0.697 nan 8.210 nan 0.000 0.428 48 N N -0.630 118.149 118.700 0.132 0.000 3.106 48 N HA 0.108 4.848 4.740 -0.000 0.000 0.253 48 N C 0.504 176.099 175.510 0.143 0.000 1.506 48 N CA -0.114 53.012 53.050 0.127 0.000 0.876 48 N CB 0.916 39.479 38.487 0.126 0.000 1.452 48 N HN -0.141 nan 8.380 nan 0.000 0.542 49 S N -1.027 114.743 115.700 0.118 0.000 2.423 49 S HA -0.268 4.202 4.470 -0.000 0.000 0.238 49 S C 0.685 175.329 174.600 0.074 0.000 1.028 49 S CA 2.177 60.430 58.200 0.088 0.000 1.000 49 S CB -0.564 62.679 63.200 0.071 0.000 0.797 49 S HN 0.722 nan 8.310 nan 0.000 0.487 50 Q N -2.121 117.746 119.800 0.112 0.000 2.093 50 Q HA 0.271 4.611 4.340 -0.000 0.000 0.217 50 Q C -1.050 174.828 176.000 -0.202 0.000 0.785 50 Q CA -0.607 55.173 55.803 -0.038 0.000 1.038 50 Q CB 0.034 28.706 28.738 -0.109 0.000 1.190 50 Q HN 0.601 nan 8.270 nan 0.000 0.468 51 W N 0.908 122.213 121.300 0.008 0.000 2.785 51 W HA 0.628 5.288 4.660 -0.000 0.000 0.333 51 W C -0.952 175.576 176.519 0.016 0.000 1.062 51 W CA -0.667 56.679 57.345 0.003 0.000 1.233 51 W CB 2.035 31.485 29.460 -0.015 0.000 1.413 51 W HN -0.219 nan 8.180 nan 0.000 0.489 52 V N 3.541 123.607 119.914 0.253 0.000 2.680 52 V HA 0.573 4.693 4.120 -0.000 0.000 0.309 52 V C -0.566 175.636 176.094 0.179 0.000 1.052 52 V CA -1.140 61.262 62.300 0.169 0.000 0.908 52 V CB 1.857 33.736 31.823 0.094 0.000 1.001 52 V HN 0.278 nan 8.190 nan 0.000 0.431 53 V N 3.269 123.266 119.914 0.139 0.000 2.435 53 V HA 0.769 4.889 4.120 -0.000 0.000 0.290 53 V C 0.134 176.279 176.094 0.086 0.000 1.030 53 V CA 0.088 62.461 62.300 0.121 0.000 0.881 53 V CB 1.606 33.493 31.823 0.107 0.000 0.983 53 V HN 0.966 nan 8.190 nan 0.000 0.445 54 S N 2.547 118.285 115.700 0.063 0.000 2.880 54 S HA 0.872 5.342 4.470 -0.000 0.000 0.308 54 S C -0.695 173.891 174.600 -0.024 0.000 1.195 54 S CA 0.096 58.305 58.200 0.015 0.000 0.866 54 S CB 1.692 64.882 63.200 -0.016 0.000 1.254 54 S HN 1.135 nan 8.310 nan 0.000 0.571 55 A N 0.637 123.398 122.820 -0.098 0.000 2.310 55 A HA 0.740 5.059 4.320 -0.000 0.000 0.299 55 A C 1.161 178.592 177.584 -0.254 0.000 1.147 55 A CA 0.163 52.098 52.037 -0.170 0.000 0.818 55 A CB 0.435 19.276 19.000 -0.265 0.000 1.096 55 A HN 1.342 nan 8.150 nan 0.000 0.495 56 A N 1.219 123.831 122.820 -0.348 0.000 2.024 56 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 56 A C 1.742 179.059 177.584 -0.445 0.000 1.164 56 A CA 1.834 53.520 52.037 -0.584 0.000 0.643 56 A CB -0.995 17.173 19.000 -1.386 0.000 0.806 56 A HN 1.082 nan 8.150 nan 0.000 0.451 57 H N -2.231 116.701 119.070 -0.230 0.000 2.546 57 H HA -0.014 4.541 4.556 -0.000 0.000 0.277 57 H C 1.376 176.779 175.328 0.124 0.000 1.004 57 H CA 1.217 57.306 56.048 0.070 0.000 1.231 57 H CB -0.669 29.208 29.762 0.192 0.000 1.382 57 H HN 0.408 nan 8.280 nan 0.000 0.580 58 c N 1.138 119.603 118.600 -0.224 0.000 2.576 58 c HA 0.053 4.623 4.570 -0.000 0.000 0.267 58 c C 0.854 175.047 174.090 0.171 0.000 1.364 58 c CA -0.675 55.669 56.329 0.025 0.000 1.723 58 c CB -2.334 40.135 42.510 -0.067 0.000 1.778 58 c HN 0.524 nan 8.230 nan 0.000 0.572 59 Y N 3.148 123.452 120.300 0.006 0.000 2.712 59 Y HA 0.198 4.747 4.550 -0.000 0.000 0.333 59 Y C 0.451 176.346 175.900 -0.009 0.000 1.225 59 Y CA 0.933 59.041 58.100 0.014 0.000 1.499 59 Y CB 0.107 38.566 38.460 -0.001 0.000 1.288 59 Y HN 0.268 nan 8.280 nan 0.000 0.575 60 K N 2.762 122.632 120.400 -0.884 0.000 2.512 60 K HA 0.216 4.536 4.320 -0.000 0.000 0.263 60 K C 0.637 176.660 176.600 -0.961 0.000 0.966 60 K CA -0.130 55.700 56.287 -0.761 0.000 0.851 60 K CB 2.082 34.273 32.500 -0.516 0.000 1.395 60 K HN 0.621 nan 8.250 nan 0.000 0.440 61 S N 0.822 116.202 115.700 -0.534 0.000 2.382 61 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 61 S C 0.691 175.172 174.600 -0.199 0.000 1.027 61 S CA 0.629 58.666 58.200 -0.272 0.000 0.991 61 S CB -0.355 62.797 63.200 -0.081 0.000 0.823 61 S HN 0.674 nan 8.310 nan 0.000 0.469 62 R N -0.329 120.056 120.500 -0.192 0.000 2.621 62 R HA 0.795 5.135 4.340 -0.000 0.000 0.292 62 R C -1.896 174.339 176.300 -0.110 0.000 0.969 62 R CA -0.886 55.140 56.100 -0.123 0.000 0.887 62 R CB 0.980 31.226 30.300 -0.090 0.000 1.180 62 R HN 0.161 nan 8.270 nan 0.000 0.450 63 I N 1.431 121.962 120.570 -0.065 0.000 2.644 63 I HA 0.229 4.398 4.170 -0.000 0.000 0.291 63 I C -0.967 175.133 176.117 -0.028 0.000 1.180 63 I CA -0.424 60.874 61.300 -0.003 0.000 1.040 63 I CB 2.494 40.510 38.000 0.026 0.000 1.255 63 I HN 0.682 nan 8.210 nan 0.000 0.422 64 Q N 5.035 124.813 119.800 -0.036 0.000 2.325 64 Q HA 0.665 5.005 4.340 -0.000 0.000 0.262 64 Q C -1.574 174.362 176.000 -0.108 0.000 0.968 64 Q CA -0.683 55.071 55.803 -0.081 0.000 0.877 64 Q CB 1.759 30.419 28.738 -0.130 0.000 1.253 64 Q HN 0.556 nan 8.270 nan 0.000 0.448 65 V N 5.169 125.038 119.914 -0.075 0.000 2.432 65 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 65 V C -0.061 176.011 176.094 -0.036 0.000 1.043 65 V CA -0.339 61.924 62.300 -0.060 0.000 0.925 65 V CB 1.166 32.974 31.823 -0.025 0.000 0.985 65 V HN 0.744 nan 8.190 nan 0.000 0.466 66 R N 4.989 125.459 120.500 -0.050 0.000 2.393 66 R HA 0.724 5.063 4.340 -0.000 0.000 0.315 66 R C -1.296 175.066 176.300 0.102 0.000 0.952 66 R CA -0.608 55.512 56.100 0.035 0.000 0.842 66 R CB 1.569 31.781 30.300 -0.148 0.000 1.163 66 R HN 0.511 nan 8.270 nan 0.000 0.450 70 E N 0.187 120.507 120.200 0.201 0.000 2.283 70 E HA 0.360 4.710 4.350 -0.000 0.000 0.278 70 E C 0.630 177.448 176.600 0.362 0.000 1.027 70 E CA -0.456 56.077 56.400 0.223 0.000 0.843 70 E CB 1.829 31.582 29.700 0.089 0.000 1.062 70 E HN 0.392 nan 8.360 nan 0.000 0.401 71 H N 2.800 121.991 119.070 0.201 0.000 2.348 71 H HA 0.117 4.673 4.556 -0.000 0.000 0.306 71 H C -0.065 175.414 175.328 0.251 0.000 1.034 71 H CA 0.491 56.652 56.048 0.188 0.000 1.395 71 H CB 0.602 30.422 29.762 0.096 0.000 1.495 71 H HN 0.329 nan 8.280 nan 0.000 0.616 72 N N 0.904 119.516 118.700 -0.148 0.000 2.443 72 N HA 0.098 4.838 4.740 -0.000 0.000 0.269 72 N C 0.542 175.972 175.510 -0.134 0.000 0.985 72 N CA -0.161 52.776 53.050 -0.188 0.000 0.921 72 N CB 1.124 39.451 38.487 -0.267 0.000 1.195 72 N HN 0.483 nan 8.380 nan 0.000 0.492 73 I N 0.277 120.678 120.570 -0.282 0.000 3.176 73 I HA 0.124 4.294 4.170 -0.000 0.000 0.275 73 I C 0.571 176.551 176.117 -0.228 0.000 1.298 73 I CA 1.008 62.057 61.300 -0.419 0.000 1.445 73 I CB -0.010 37.462 38.000 -0.879 0.000 1.075 73 I HN 0.234 nan 8.210 nan 0.000 0.482 74 D N 0.620 120.934 120.400 -0.142 0.000 2.360 74 D HA 0.260 4.900 4.640 -0.000 0.000 0.210 74 D C 0.328 176.608 176.300 -0.034 0.000 1.047 74 D CA 0.451 54.404 54.000 -0.079 0.000 0.854 74 D CB 0.959 41.724 40.800 -0.058 0.000 0.936 74 D HN 0.249 nan 8.370 nan 0.000 0.514 75 V N 1.105 121.007 119.914 -0.020 0.000 2.914 75 V HA 0.350 4.470 4.120 -0.000 0.000 0.314 75 V C -0.261 175.856 176.094 0.038 0.000 1.084 75 V CA -0.822 61.486 62.300 0.013 0.000 0.963 75 V CB 3.089 34.924 31.823 0.021 0.000 1.025 75 V HN -0.095 nan 8.190 nan 0.000 0.432 76 L N 2.997 124.242 121.223 0.037 0.000 2.276 76 L HA 0.488 4.828 4.340 -0.000 0.000 0.286 76 L C 0.798 177.669 176.870 0.001 0.000 1.024 76 L CA -0.096 54.756 54.840 0.020 0.000 0.826 76 L CB 1.355 43.416 42.059 0.003 0.000 1.211 76 L HN 0.769 nan 8.230 nan 0.000 0.422 77 E N 2.220 122.423 120.200 0.006 0.000 2.472 77 E HA 0.113 4.463 4.350 -0.000 0.000 0.196 77 E C 1.406 177.991 176.600 -0.026 0.000 1.033 77 E CA 0.493 56.900 56.400 0.011 0.000 0.886 77 E CB 0.619 30.350 29.700 0.052 0.000 0.944 77 E HN 1.033 nan 8.360 nan 0.000 0.492 78 G N 2.555 111.315 108.800 -0.067 0.000 2.225 78 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 78 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 78 G C 0.715 175.565 174.900 -0.083 0.000 0.988 78 G CA 0.593 45.639 45.100 -0.089 0.000 0.625 78 G HN 0.393 nan 8.290 nan 0.000 0.527 79 N N 0.933 119.599 118.700 -0.056 0.000 2.251 79 N HA 0.346 5.086 4.740 -0.000 0.000 0.217 79 N C 0.214 175.706 175.510 -0.030 0.000 1.124 79 N CA 0.520 53.547 53.050 -0.039 0.000 0.843 79 N CB 0.288 38.762 38.487 -0.022 0.000 1.024 79 N HN 0.552 nan 8.380 nan 0.000 0.501 80 E N -0.022 120.137 120.200 -0.068 0.000 2.243 80 E HA 0.467 4.817 4.350 -0.000 0.000 0.260 80 E C -0.657 175.870 176.600 -0.123 0.000 0.985 80 E CA -0.651 55.724 56.400 -0.042 0.000 0.858 80 E CB 1.039 30.735 29.700 -0.007 0.000 1.210 80 E HN 0.125 nan 8.360 nan 0.000 0.411 81 Q N 0.505 120.297 119.800 -0.013 0.000 2.323 81 Q HA 0.467 4.806 4.340 -0.000 0.000 0.271 81 Q C -1.310 174.840 176.000 0.249 0.000 1.048 81 Q CA -0.719 55.087 55.803 0.005 0.000 0.792 81 Q CB 1.593 30.350 28.738 0.031 0.000 1.280 81 Q HN 0.333 nan 8.270 nan 0.000 0.441 82 F N 3.143 123.082 119.950 -0.017 0.000 2.402 82 F HA 0.515 5.041 4.527 -0.000 0.000 0.355 82 F C -0.295 175.490 175.800 -0.025 0.000 1.123 82 F CA -1.263 56.723 58.000 -0.024 0.000 1.021 82 F CB 1.024 40.008 39.000 -0.027 0.000 1.160 82 F HN 0.337 nan 8.300 nan 0.000 0.451 83 I N 3.747 124.401 120.570 0.139 0.000 2.499 83 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 83 I C -0.233 175.888 176.117 0.006 0.000 1.048 83 I CA -0.899 60.434 61.300 0.055 0.000 1.062 83 I CB 1.664 39.681 38.000 0.029 0.000 1.238 83 I HN 0.364 nan 8.210 nan 0.000 0.426 84 N N 3.484 122.180 118.700 -0.007 0.000 2.508 84 N HA 0.295 5.034 4.740 -0.000 0.000 0.264 84 N C 0.189 175.667 175.510 -0.054 0.000 1.216 84 N CA -0.152 52.880 53.050 -0.031 0.000 0.943 84 N CB 1.342 39.813 38.487 -0.028 0.000 1.113 84 N HN 0.718 nan 8.380 nan 0.000 0.447 85 A N 0.844 123.627 122.820 -0.061 0.000 2.477 85 A HA 0.445 4.765 4.320 -0.000 0.000 0.246 85 A C 0.957 178.490 177.584 -0.084 0.000 1.078 85 A CA 0.150 52.138 52.037 -0.082 0.000 0.770 85 A CB 0.164 19.124 19.000 -0.066 0.000 1.011 85 A HN 0.767 nan 8.150 nan 0.000 0.494 86 A N 2.594 125.342 122.820 -0.119 0.000 1.993 86 A HA 0.311 4.631 4.320 -0.000 0.000 0.207 86 A C 0.850 178.383 177.584 -0.085 0.000 1.224 86 A CA 0.764 52.741 52.037 -0.101 0.000 0.749 86 A CB 0.198 19.124 19.000 -0.124 0.000 0.884 86 A HN 0.714 nan 8.150 nan 0.000 0.467 87 K N -0.436 119.893 120.400 -0.119 0.000 2.464 87 K HA 0.683 5.003 4.320 -0.000 0.000 0.253 87 K C -1.854 174.740 176.600 -0.009 0.000 0.933 87 K CA -0.304 55.953 56.287 -0.050 0.000 0.801 87 K CB 2.394 34.857 32.500 -0.062 0.000 1.271 87 K HN 0.162 nan 8.250 nan 0.000 0.430 88 I N 3.898 124.523 120.570 0.092 0.000 2.439 88 I HA 0.391 4.560 4.170 -0.000 0.000 0.283 88 I C -0.867 175.385 176.117 0.225 0.000 1.023 88 I CA -0.515 60.888 61.300 0.171 0.000 1.100 88 I CB 1.289 39.414 38.000 0.208 0.000 1.238 88 I HN 0.397 nan 8.210 nan 0.000 0.445 89 I N 5.652 126.360 120.570 0.230 0.000 2.411 89 I HA 0.290 4.460 4.170 -0.000 0.000 0.284 89 I C 0.281 176.559 176.117 0.269 0.000 1.012 89 I CA -0.473 60.965 61.300 0.230 0.000 1.119 89 I CB 2.013 40.156 38.000 0.238 0.000 1.261 89 I HN 0.532 nan 8.210 nan 0.000 0.448 90 T N 1.524 116.182 114.554 0.175 0.000 2.909 90 T HA 0.227 4.577 4.350 -0.000 0.000 0.289 90 T C 0.118 174.911 174.700 0.155 0.000 1.005 90 T CA -0.567 61.596 62.100 0.105 0.000 1.084 90 T CB 1.233 70.058 68.868 -0.072 0.000 0.975 90 T HN 0.437 nan 8.240 nan 0.000 0.509 91 H N 3.970 122.991 119.070 -0.082 0.000 3.034 91 H HA 0.054 4.609 4.556 -0.000 0.000 0.324 91 H C -1.383 173.872 175.328 -0.122 0.000 1.015 91 H CA -1.308 54.512 56.048 -0.380 0.000 1.429 91 H CB 1.138 30.537 29.762 -0.605 0.000 1.429 91 H HN 0.465 nan 8.280 nan 0.000 0.585 92 P HA -0.102 nan 4.420 nan 0.000 0.222 92 P C 0.063 177.396 177.300 0.055 0.000 1.147 92 P CA 1.307 64.347 63.100 -0.099 0.000 0.790 92 P CB 0.299 31.911 31.700 -0.146 0.000 0.780 93 N N -1.561 117.294 118.700 0.259 0.000 2.214 93 N HA 0.081 4.821 4.740 -0.000 0.000 0.214 93 N C -0.038 175.589 175.510 0.196 0.000 1.132 93 N CA -0.566 52.616 53.050 0.220 0.000 0.856 93 N CB -0.217 38.391 38.487 0.201 0.000 1.020 93 N HN -0.001 nan 8.380 nan 0.000 0.509 94 F N 2.390 122.385 119.950 0.075 0.000 2.607 94 F HA 0.071 4.597 4.527 -0.000 0.000 0.374 94 F C 0.294 176.085 175.800 -0.016 0.000 1.104 94 F CA -0.410 57.586 58.000 -0.006 0.000 1.296 94 F CB 0.324 39.323 39.000 -0.001 0.000 1.085 94 F HN -0.005 nan 8.300 nan 0.000 0.584 95 N N 4.329 122.643 118.700 -0.644 0.000 2.518 95 N HA 0.230 4.970 4.740 -0.000 0.000 0.254 95 N C 0.835 175.722 175.510 -1.038 0.000 0.979 95 N CA 0.199 52.849 53.050 -0.668 0.000 0.930 95 N CB 1.405 39.703 38.487 -0.314 0.000 1.152 95 N HN 0.848 nan 8.380 nan 0.000 0.505 96 G N 2.734 110.893 108.800 -1.069 0.000 2.498 96 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 96 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 96 G C 1.146 175.840 174.900 -0.343 0.000 1.119 96 G CA 0.384 45.048 45.100 -0.728 0.000 0.766 96 G HN 0.547 nan 8.290 nan 0.000 0.552 97 N N 0.089 118.598 118.700 -0.318 0.000 2.387 97 N HA -0.056 4.684 4.740 -0.000 0.000 0.176 97 N C 2.372 177.725 175.510 -0.262 0.000 1.022 97 N CA 1.679 54.591 53.050 -0.231 0.000 0.883 97 N CB -0.096 38.281 38.487 -0.183 0.000 1.019 97 N HN 0.468 nan 8.380 nan 0.000 0.435 98 T N -1.661 112.725 114.554 -0.280 0.000 3.022 98 T HA 0.296 4.646 4.350 -0.000 0.000 0.250 98 T C 0.939 175.442 174.700 -0.327 0.000 1.060 98 T CA -0.124 61.796 62.100 -0.300 0.000 1.013 98 T CB 0.260 69.003 68.868 -0.208 0.000 0.982 98 T HN 0.132 nan 8.240 nan 0.000 0.508 99 L N 0.703 121.788 121.223 -0.230 0.000 4.140 99 L HA -0.140 4.200 4.340 -0.000 0.000 0.406 99 L C -0.188 176.749 176.870 0.112 0.000 1.175 99 L CA 0.275 55.116 54.840 0.001 0.000 0.939 99 L CB -2.172 39.839 42.059 -0.080 0.000 2.105 99 L HN 0.390 nan 8.230 nan 0.000 0.803 100 D N 0.880 121.290 120.400 0.017 0.000 2.372 100 D HA 0.260 4.900 4.640 -0.000 0.000 0.243 100 D C 0.849 177.221 176.300 0.120 0.000 1.121 100 D CA 0.673 54.712 54.000 0.065 0.000 0.898 100 D CB 0.401 41.200 40.800 -0.001 0.000 1.202 100 D HN 0.295 nan 8.370 nan 0.000 0.428 101 N N 1.374 120.120 118.700 0.076 0.000 2.740 101 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 101 N C -1.201 174.282 175.510 -0.044 0.000 1.062 101 N CA 0.481 53.475 53.050 -0.093 0.000 0.704 101 N CB -0.712 37.588 38.487 -0.313 0.000 0.968 101 N HN 0.364 nan 8.380 nan 0.000 0.547 102 D N 1.213 121.642 120.400 0.048 0.000 2.619 102 D HA 0.373 5.013 4.640 -0.000 0.000 0.224 102 D C -0.515 175.699 176.300 -0.144 0.000 1.133 102 D CA 0.035 54.057 54.000 0.037 0.000 1.017 102 D CB -0.003 40.945 40.800 0.246 0.000 1.077 102 D HN 0.469 nan 8.370 nan 0.000 0.503 103 I N 1.873 122.279 120.570 -0.274 0.000 2.722 103 I HA 0.445 4.615 4.170 -0.000 0.000 0.295 103 I C -1.695 174.379 176.117 -0.072 0.000 1.161 103 I CA -0.896 60.281 61.300 -0.206 0.000 1.032 103 I CB 1.825 39.597 38.000 -0.380 0.000 1.244 103 I HN 0.131 nan 8.210 nan 0.000 0.421 104 M N 7.689 127.318 119.600 0.048 0.000 2.484 104 M HA 0.571 5.051 4.480 -0.000 0.000 0.289 104 M C -2.279 174.146 176.300 0.209 0.000 1.206 104 M CA -0.620 54.768 55.300 0.146 0.000 0.892 104 M CB 2.303 34.935 32.600 0.053 0.000 1.712 104 M HN 0.507 nan 8.290 nan 0.000 0.462 105 L N 4.807 126.189 121.223 0.264 0.000 2.346 105 L HA 0.628 4.968 4.340 -0.000 0.000 0.276 105 L C -1.173 175.867 176.870 0.284 0.000 1.006 105 L CA -0.748 54.260 54.840 0.280 0.000 0.817 105 L CB 2.088 44.290 42.059 0.239 0.000 1.272 105 L HN 0.693 nan 8.230 nan 0.000 0.421 106 I N 3.188 123.899 120.570 0.235 0.000 2.389 106 I HA 0.313 4.482 4.170 -0.000 0.000 0.288 106 I C -0.173 175.833 176.117 -0.185 0.000 0.999 106 I CA -0.535 60.797 61.300 0.055 0.000 1.129 106 I CB 1.907 39.920 38.000 0.023 0.000 1.288 106 I HN 0.491 nan 8.210 nan 0.000 0.444 107 K N 7.241 127.305 120.400 -0.560 0.000 2.227 107 K HA 0.506 4.826 4.320 -0.000 0.000 0.280 107 K C -0.741 175.533 176.600 -0.542 0.000 1.041 107 K CA -0.567 55.059 56.287 -1.102 0.000 0.905 107 K CB 0.854 32.516 32.500 -1.397 0.000 1.068 107 K HN 0.559 nan 8.250 nan 0.000 0.470 108 L N 2.803 123.759 121.223 -0.445 0.000 2.426 108 L HA 0.030 4.370 4.340 -0.000 0.000 0.271 108 L C 1.740 178.488 176.870 -0.204 0.000 1.169 108 L CA -0.147 54.552 54.840 -0.235 0.000 0.836 108 L CB 1.293 43.261 42.059 -0.151 0.000 1.112 108 L HN 0.787 nan 8.230 nan 0.000 0.465 109 S N 0.849 116.471 115.700 -0.129 0.000 2.383 109 S HA -0.100 4.370 4.470 -0.000 0.000 0.229 109 S C 0.707 175.261 174.600 -0.077 0.000 1.030 109 S CA 1.284 59.428 58.200 -0.094 0.000 1.002 109 S CB 0.052 63.217 63.200 -0.059 0.000 0.829 109 S HN 0.836 nan 8.310 nan 0.000 0.467 110 S N -0.090 115.571 115.700 -0.066 0.000 2.564 110 S HA 0.684 5.154 4.470 -0.000 0.000 0.274 110 S C -3.376 171.198 174.600 -0.042 0.000 1.124 110 S CA -1.641 56.531 58.200 -0.046 0.000 0.869 110 S CB 1.525 64.710 63.200 -0.025 0.000 1.105 110 S HN -0.007 nan 8.310 nan 0.000 0.472 111 P HA 0.346 nan 4.420 nan 0.000 0.268 111 P C -0.425 176.876 177.300 0.002 0.000 1.204 111 P CA 0.005 63.100 63.100 -0.010 0.000 0.768 111 P CB 0.202 31.906 31.700 0.006 0.000 0.842 112 A N 2.835 125.663 122.820 0.013 0.000 2.445 112 A HA 0.328 4.648 4.320 -0.000 0.000 0.242 112 A C 0.552 178.151 177.584 0.025 0.000 1.075 112 A CA 0.083 52.134 52.037 0.024 0.000 0.777 112 A CB -0.285 18.738 19.000 0.038 0.000 1.013 112 A HN 0.499 nan 8.150 nan 0.000 0.493 113 T N 3.384 117.950 114.554 0.021 0.000 2.729 113 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 113 T C -0.110 174.605 174.700 0.025 0.000 0.928 113 T CA -0.399 61.712 62.100 0.019 0.000 1.045 113 T CB -0.841 68.032 68.868 0.008 0.000 0.902 113 T HN 0.410 nan 8.240 nan 0.000 0.500 114 L N 6.016 127.257 121.223 0.029 0.000 2.371 114 L HA 0.497 4.837 4.340 -0.000 0.000 0.272 114 L C 0.535 177.421 176.870 0.028 0.000 1.124 114 L CA -0.680 54.181 54.840 0.035 0.000 0.816 114 L CB 0.528 42.612 42.059 0.041 0.000 1.129 114 L HN 0.837 nan 8.230 nan 0.000 0.448 115 N N -0.979 117.739 118.700 0.029 0.000 3.526 115 N HA 0.106 4.846 4.740 -0.000 0.000 0.328 115 N C 0.242 175.766 175.510 0.024 0.000 1.601 115 N CA -0.196 52.866 53.050 0.021 0.000 0.834 115 N CB 0.265 38.760 38.487 0.013 0.000 1.983 115 N HN 0.313 nan 8.380 nan 0.000 0.579 116 S N -1.210 114.500 115.700 0.016 0.000 2.474 116 S HA -0.002 4.467 4.470 -0.000 0.000 0.235 116 S C 1.046 175.656 174.600 0.016 0.000 0.997 116 S CA 0.488 58.698 58.200 0.016 0.000 0.949 116 S CB -0.400 62.804 63.200 0.007 0.000 0.766 116 S HN 0.521 nan 8.310 nan 0.000 0.517 117 R N 0.145 120.655 120.500 0.018 0.000 2.308 117 R HA 0.324 4.663 4.340 -0.000 0.000 0.202 117 R C -0.620 175.701 176.300 0.034 0.000 0.898 117 R CA 0.210 56.323 56.100 0.021 0.000 1.046 117 R CB 0.674 30.986 30.300 0.021 0.000 1.026 117 R HN 0.294 nan 8.270 nan 0.000 0.512 118 V N 1.304 121.243 119.914 0.041 0.000 2.419 118 V HA 0.614 4.733 4.120 -0.000 0.000 0.287 118 V C -0.535 175.599 176.094 0.067 0.000 1.017 118 V CA -0.706 61.628 62.300 0.057 0.000 0.844 118 V CB 1.328 33.185 31.823 0.055 0.000 1.011 118 V HN 0.215 nan 8.190 nan 0.000 0.429 119 A N 3.355 126.229 122.820 0.091 0.000 2.569 119 A HA 1.006 5.326 4.320 -0.000 0.000 0.290 119 A C -0.131 177.548 177.584 0.158 0.000 1.136 119 A CA -0.265 51.837 52.037 0.108 0.000 0.710 119 A CB 2.129 21.192 19.000 0.105 0.000 1.303 119 A HN 0.812 nan 8.150 nan 0.000 0.413 120 T N -2.065 112.572 114.554 0.137 0.000 2.952 120 T HA 0.680 5.030 4.350 -0.000 0.000 0.286 120 T C -0.539 174.217 174.700 0.092 0.000 1.024 120 T CA -0.615 61.564 62.100 0.130 0.000 1.029 120 T CB 1.385 70.303 68.868 0.085 0.000 1.094 120 T HN 1.617 nan 8.240 nan 0.000 0.515 121 V N 1.052 120.963 119.914 -0.005 0.000 2.628 121 V HA 0.660 4.779 4.120 -0.000 0.000 0.306 121 V C 0.256 176.285 176.094 -0.108 0.000 1.045 121 V CA -0.632 61.563 62.300 -0.176 0.000 0.905 121 V CB 1.943 33.410 31.823 -0.593 0.000 0.997 121 V HN 1.220 nan 8.190 nan 0.000 0.436 122 S N 5.490 121.129 115.700 -0.102 0.000 2.576 122 S HA 0.444 4.914 4.470 -0.000 0.000 0.276 122 S C -0.260 174.304 174.600 -0.060 0.000 1.339 122 S CA -0.524 57.640 58.200 -0.060 0.000 1.039 122 S CB 0.523 63.695 63.200 -0.047 0.000 0.902 122 S HN 0.581 nan 8.310 nan 0.000 0.516 123 L N 5.035 126.239 121.223 -0.031 0.000 2.466 123 L HA 0.473 4.813 4.340 -0.000 0.000 0.257 123 L C -1.807 175.054 176.870 -0.014 0.000 1.189 123 L CA -1.849 52.983 54.840 -0.014 0.000 0.813 123 L CB -0.241 41.819 42.059 0.001 0.000 1.118 123 L HN 0.539 nan 8.230 nan 0.000 0.471 124 P HA 0.258 nan 4.420 nan 0.000 0.280 124 P C -0.616 176.683 177.300 -0.003 0.000 1.244 124 P CA -0.439 62.657 63.100 -0.006 0.000 0.784 124 P CB 0.976 32.678 31.700 0.003 0.000 0.913 128 c N 2.198 120.792 118.600 -0.010 0.000 2.679 128 c HA 0.688 5.257 4.570 -0.000 0.000 0.417 128 c C 1.531 175.613 174.090 -0.015 0.000 1.302 128 c CA 0.307 56.630 56.329 -0.010 0.000 1.973 128 c CB -0.666 41.837 42.510 -0.012 0.000 2.715 128 c HN 1.119 nan 8.230 nan 0.000 0.628 129 A N 2.379 125.188 122.820 -0.019 0.000 2.363 129 A HA 0.606 4.926 4.320 -0.000 0.000 0.270 129 A C 0.473 178.043 177.584 -0.025 0.000 1.121 129 A CA 0.124 52.145 52.037 -0.026 0.000 0.800 129 A CB 0.179 19.157 19.000 -0.037 0.000 1.052 129 A HN 1.275 nan 8.150 nan 0.000 0.493 133 G N 0.887 109.659 108.800 -0.047 0.000 2.213 133 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.236 133 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.236 133 G C 0.511 175.385 174.900 -0.044 0.000 0.991 133 G CA 0.539 45.614 45.100 -0.043 0.000 0.629 133 G HN 1.705 nan 8.290 nan 0.000 0.517 134 T N 1.496 116.022 114.554 -0.047 0.000 2.888 134 T HA 0.428 4.777 4.350 -0.000 0.000 0.301 134 T C 0.252 174.917 174.700 -0.057 0.000 1.001 134 T CA 0.433 62.506 62.100 -0.044 0.000 1.147 134 T CB 1.583 70.424 68.868 -0.045 0.000 0.931 134 T HN 0.360 nan 8.240 nan 0.000 0.541 135 E N 1.520 121.697 120.200 -0.039 0.000 2.259 135 E HA 0.352 4.702 4.350 -0.000 0.000 0.281 135 E C -0.817 175.760 176.600 -0.038 0.000 1.037 135 E CA -0.198 56.181 56.400 -0.034 0.000 0.854 135 E CB 0.250 29.948 29.700 -0.004 0.000 1.051 135 E HN 0.664 nan 8.360 nan 0.000 0.409 136 c N 3.332 121.900 118.600 -0.054 0.000 2.848 136 c HA 0.607 5.177 4.570 -0.000 0.000 0.317 136 c C -0.974 173.100 174.090 -0.027 0.000 1.260 136 c CA -0.996 55.299 56.329 -0.057 0.000 1.656 136 c CB 0.959 43.398 42.510 -0.118 0.000 2.174 136 c HN 0.700 nan 8.230 nan 0.000 0.479 137 L N 2.202 123.418 121.223 -0.011 0.000 2.305 137 L HA 0.757 5.096 4.340 -0.000 0.000 0.284 137 L C -1.037 175.829 176.870 -0.007 0.000 1.013 137 L CA 0.029 54.879 54.840 0.016 0.000 0.819 137 L CB 0.617 42.713 42.059 0.062 0.000 1.227 137 L HN 0.530 nan 8.230 nan 0.000 0.417 138 I N 4.053 124.606 120.570 -0.029 0.000 2.441 138 I HA 0.694 4.864 4.170 -0.000 0.000 0.295 138 I C -0.060 176.021 176.117 -0.060 0.000 0.994 138 I CA 0.075 61.359 61.300 -0.026 0.000 1.144 138 I CB 2.010 40.001 38.000 -0.014 0.000 1.314 138 I HN 0.698 nan 8.210 nan 0.000 0.445 139 S N 2.773 118.438 115.700 -0.059 0.000 2.595 139 S HA 1.027 5.497 4.470 -0.000 0.000 0.281 139 S C -0.471 174.021 174.600 -0.179 0.000 1.117 139 S CA -0.549 57.550 58.200 -0.168 0.000 0.873 139 S CB 2.167 65.235 63.200 -0.221 0.000 1.108 139 S HN 1.249 nan 8.310 nan 0.000 0.477 140 G N -0.283 108.320 108.800 -0.328 0.000 2.328 140 G HA2 0.356 4.316 3.960 -0.000 0.000 0.299 140 G HA3 0.356 4.316 3.960 -0.000 0.000 0.299 140 G C -1.181 173.509 174.900 -0.351 0.000 1.435 140 G CA -0.819 44.106 45.100 -0.291 0.000 0.865 140 G HN 0.639 nan 8.290 nan 0.000 0.601 141 W N 1.165 122.435 121.300 -0.050 0.000 3.330 141 W HA 0.356 5.016 4.660 -0.000 0.000 0.348 141 W C 1.198 177.750 176.519 0.055 0.000 1.205 141 W CA 0.038 57.312 57.345 -0.119 0.000 1.841 141 W CB 0.686 29.880 29.460 -0.443 0.000 1.084 141 W HN 0.815 nan 8.180 nan 0.000 0.665 142 G N 1.152 110.112 108.800 0.267 0.000 2.653 142 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.265 142 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.265 142 G C 0.132 175.078 174.900 0.077 0.000 1.237 142 G CA -0.427 44.864 45.100 0.318 0.000 0.946 142 G HN -0.087 nan 8.290 nan 0.000 0.522 143 N N -0.528 118.087 118.700 -0.142 0.000 2.357 143 N HA -0.032 4.708 4.740 -0.000 0.000 0.257 143 N C 1.524 176.880 175.510 -0.257 0.000 1.250 143 N CA 0.781 53.485 53.050 -0.578 0.000 0.862 143 N CB 0.895 39.133 38.487 -0.415 0.000 1.066 143 N HN 0.497 nan 8.380 nan 0.000 0.468 144 T N -0.807 113.596 114.554 -0.252 0.000 3.105 144 T HA 0.282 4.632 4.350 -0.000 0.000 0.253 144 T C 0.186 174.825 174.700 -0.102 0.000 1.047 144 T CA 0.034 62.056 62.100 -0.131 0.000 0.944 144 T CB 0.278 69.087 68.868 -0.097 0.000 1.016 144 T HN 0.197 nan 8.240 nan 0.000 0.544 145 K N 0.591 120.917 120.400 -0.123 0.000 2.316 145 K HA 0.696 5.015 4.320 -0.000 0.000 0.251 145 K C 0.807 177.369 176.600 -0.064 0.000 0.934 145 K CA -0.643 55.596 56.287 -0.079 0.000 0.802 145 K CB 1.942 34.397 32.500 -0.075 0.000 1.171 145 K HN -0.096 nan 8.250 nan 0.000 0.426 146 S N -0.173 115.502 115.700 -0.041 0.000 2.371 146 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 146 S C 0.409 174.989 174.600 -0.034 0.000 1.029 146 S CA 0.798 58.978 58.200 -0.033 0.000 0.978 146 S CB -0.022 63.166 63.200 -0.020 0.000 0.833 146 S HN 0.687 nan 8.310 nan 0.000 0.466 147 S N 0.413 116.098 115.700 -0.026 0.000 2.596 147 S HA 0.744 5.213 4.470 -0.000 0.000 0.318 147 S C 0.019 174.609 174.600 -0.016 0.000 1.097 147 S CA -0.200 57.989 58.200 -0.018 0.000 1.080 147 S CB 1.282 64.477 63.200 -0.008 0.000 0.991 147 S HN 0.778 nan 8.310 nan 0.000 0.471 148 G N 2.004 110.798 108.800 -0.010 0.000 2.498 148 G HA2 0.193 4.153 3.960 -0.000 0.000 0.651 148 G HA3 0.193 4.153 3.960 -0.000 0.000 0.651 148 G C -0.799 174.092 174.900 -0.015 0.000 1.284 148 G CA -0.647 44.451 45.100 -0.003 0.000 0.950 148 G HN 1.174 nan 8.290 nan 0.000 0.511 149 S N -0.786 114.912 115.700 -0.003 0.000 2.526 149 S HA 0.855 5.325 4.470 -0.000 0.000 0.293 149 S C -0.307 174.259 174.600 -0.056 0.000 1.092 149 S CA 0.197 58.385 58.200 -0.021 0.000 0.980 149 S CB 1.797 65.082 63.200 0.142 0.000 1.048 149 S HN 1.755 nan 8.310 nan 0.000 0.483 150 S N 2.297 117.864 115.700 -0.222 0.000 2.325 150 S HA 0.370 4.840 4.470 -0.000 0.000 0.228 150 S C -2.089 172.334 174.600 -0.294 0.000 0.942 150 S CA -0.466 57.647 58.200 -0.145 0.000 1.070 150 S CB 0.012 63.150 63.200 -0.103 0.000 1.232 150 S HN 0.563 nan 8.310 nan 0.000 0.405 151 Y N 4.850 125.172 120.300 0.036 0.000 2.335 151 Y HA 0.487 5.037 4.550 -0.000 0.000 0.339 151 Y C -1.544 174.382 175.900 0.043 0.000 0.987 151 Y CA -1.465 56.664 58.100 0.048 0.000 1.140 151 Y CB 0.998 39.490 38.460 0.054 0.000 1.173 151 Y HN 0.463 nan 8.280 nan 0.000 0.486 152 P HA 0.219 nan 4.420 nan 0.000 0.276 152 P C -0.070 177.328 177.300 0.164 0.000 1.244 152 P CA -0.337 62.831 63.100 0.114 0.000 0.801 152 P CB 2.017 33.762 31.700 0.076 0.000 1.006 153 S N -0.143 115.621 115.700 0.107 0.000 2.439 153 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 153 S C 1.007 175.709 174.600 0.171 0.000 1.029 153 S CA 0.117 58.361 58.200 0.073 0.000 0.946 153 S CB -0.196 63.005 63.200 0.002 0.000 0.797 153 S HN 0.344 nan 8.310 nan 0.000 0.504 154 L N 2.351 123.652 121.223 0.131 0.000 2.334 154 L HA 0.403 4.743 4.340 -0.000 0.000 0.277 154 L C -0.303 176.585 176.870 0.029 0.000 1.075 154 L CA -0.791 54.104 54.840 0.091 0.000 0.804 154 L CB 0.762 42.817 42.059 -0.008 0.000 1.174 154 L HN 0.175 nan 8.230 nan 0.000 0.438 155 L N 3.578 124.724 121.223 -0.128 0.000 2.499 155 L HA 0.053 4.393 4.340 -0.000 0.000 0.273 155 L C 0.024 176.642 176.870 -0.420 0.000 1.195 155 L CA 0.577 54.995 54.840 -0.704 0.000 0.882 155 L CB 0.232 41.858 42.059 -0.723 0.000 1.133 155 L HN 0.496 nan 8.230 nan 0.000 0.483 156 Q N 4.095 123.632 119.800 -0.438 0.000 2.235 156 Q HA 0.420 4.759 4.340 -0.000 0.000 0.256 156 Q C -0.869 174.887 176.000 -0.407 0.000 0.951 156 Q CA -0.378 55.222 55.803 -0.338 0.000 0.890 156 Q CB 1.856 30.454 28.738 -0.233 0.000 1.279 156 Q HN 0.710 nan 8.270 nan 0.000 0.444 157 c N 1.803 120.067 118.600 -0.560 0.000 2.614 157 c HA 0.741 5.311 4.570 -0.000 0.000 0.320 157 c C -0.737 172.991 174.090 -0.602 0.000 1.200 157 c CA -0.649 55.292 56.329 -0.648 0.000 1.700 157 c CB 1.833 43.770 42.510 -0.955 0.000 2.275 157 c HN 0.681 nan 8.230 nan 0.000 0.492 158 L N 2.411 123.472 121.223 -0.269 0.000 2.526 158 L HA 0.507 4.847 4.340 -0.000 0.000 0.263 158 L C -1.478 175.437 176.870 0.074 0.000 0.943 158 L CA -0.284 54.536 54.840 -0.034 0.000 0.859 158 L CB 1.769 43.834 42.059 0.010 0.000 1.313 158 L HN 0.792 nan 8.230 nan 0.000 0.406 159 K N 4.053 124.566 120.400 0.189 0.000 2.211 159 K HA 0.836 5.155 4.320 -0.000 0.000 0.275 159 K C -0.458 176.261 176.600 0.198 0.000 1.024 159 K CA -0.112 56.273 56.287 0.163 0.000 0.887 159 K CB 1.877 34.487 32.500 0.185 0.000 1.084 159 K HN 0.673 nan 8.250 nan 0.000 0.463 160 A N 3.626 126.476 122.820 0.050 0.000 2.574 160 A HA 0.668 4.988 4.320 -0.000 0.000 0.297 160 A C -2.854 174.599 177.584 -0.218 0.000 1.062 160 A CA -1.602 50.350 52.037 -0.141 0.000 0.686 160 A CB 1.432 20.311 19.000 -0.202 0.000 1.285 160 A HN 0.513 nan 8.150 nan 0.000 0.403 161 P HA 0.450 nan 4.420 nan 0.000 0.287 161 P C -0.460 176.701 177.300 -0.232 0.000 1.270 161 P CA -0.327 62.638 63.100 -0.226 0.000 0.844 161 P CB 1.403 32.989 31.700 -0.190 0.000 1.068 162 V N 3.201 123.018 119.914 -0.161 0.000 2.572 162 V HA 0.038 4.157 4.120 -0.000 0.000 0.291 162 V C 1.034 177.064 176.094 -0.106 0.000 1.039 162 V CA 0.101 62.322 62.300 -0.133 0.000 1.055 162 V CB -0.239 31.527 31.823 -0.096 0.000 0.969 162 V HN 0.350 nan 8.190 nan 0.000 0.482 163 L N 4.011 125.181 121.223 -0.088 0.000 2.416 163 L HA 0.447 4.787 4.340 -0.000 0.000 0.262 163 L C 0.890 177.742 176.870 -0.030 0.000 1.093 163 L CA -0.359 54.446 54.840 -0.058 0.000 0.801 163 L CB 1.442 43.474 42.059 -0.045 0.000 1.191 163 L HN 0.811 nan 8.230 nan 0.000 0.459 164 S N -1.273 114.415 115.700 -0.019 0.000 2.579 164 S HA -0.035 4.435 4.470 -0.000 0.000 0.275 164 S C 0.548 175.151 174.600 0.006 0.000 1.345 164 S CA -0.395 57.800 58.200 -0.007 0.000 1.031 164 S CB 1.177 64.375 63.200 -0.004 0.000 0.892 164 S HN 0.749 nan 8.310 nan 0.000 0.529 165 D N 1.627 122.033 120.400 0.010 0.000 2.144 165 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 165 D C 2.141 178.458 176.300 0.028 0.000 0.984 165 D CA 1.965 55.978 54.000 0.022 0.000 0.834 165 D CB -0.311 40.501 40.800 0.019 0.000 0.955 165 D HN 0.672 nan 8.370 nan 0.000 0.465 166 S N -1.162 114.550 115.700 0.020 0.000 2.383 166 S HA -0.144 4.325 4.470 -0.000 0.000 0.227 166 S C 2.139 176.753 174.600 0.022 0.000 1.026 166 S CA 1.227 59.440 58.200 0.021 0.000 0.981 166 S CB -0.583 62.625 63.200 0.013 0.000 0.818 166 S HN 0.169 nan 8.310 nan 0.000 0.472 167 S N 0.081 115.791 115.700 0.017 0.000 2.402 167 S HA -0.109 4.360 4.470 -0.000 0.000 0.229 167 S C 2.067 176.683 174.600 0.027 0.000 1.021 167 S CA 1.047 59.255 58.200 0.013 0.000 0.974 167 S CB -1.008 62.195 63.200 0.004 0.000 0.800 167 S HN 0.754 nan 8.310 nan 0.000 0.484 168 c N 1.367 119.995 118.600 0.047 0.000 2.466 168 c HA 0.158 4.728 4.570 -0.000 0.000 0.278 168 c C 2.523 176.693 174.090 0.133 0.000 1.288 168 c CA 0.798 57.183 56.329 0.093 0.000 1.722 168 c CB -1.137 41.419 42.510 0.078 0.000 2.017 168 c HN 0.585 nan 8.230 nan 0.000 0.488 169 K N 1.074 121.532 120.400 0.097 0.000 2.148 169 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 169 K C 2.141 178.792 176.600 0.083 0.000 1.050 169 K CA 1.773 58.124 56.287 0.107 0.000 0.942 169 K CB -0.224 32.320 32.500 0.073 0.000 0.724 169 K HN 0.705 nan 8.250 nan 0.000 0.446 170 S N -0.051 115.676 115.700 0.044 0.000 2.461 170 S HA -0.006 4.463 4.470 -0.000 0.000 0.228 170 S C 1.865 176.449 174.600 -0.027 0.000 1.005 170 S CA 0.877 59.085 58.200 0.013 0.000 0.942 170 S CB 0.138 63.339 63.200 0.002 0.000 0.776 170 S HN 0.029 nan 8.310 nan 0.000 0.514 171 S N 0.082 115.750 115.700 -0.053 0.000 2.446 171 S HA 0.211 4.680 4.470 -0.000 0.000 0.225 171 S C -0.451 173.913 174.600 -0.393 0.000 1.016 171 S CA 0.295 58.345 58.200 -0.250 0.000 0.943 171 S CB -0.222 62.789 63.200 -0.314 0.000 0.786 171 S HN 0.700 nan 8.310 nan 0.000 0.508 172 Y N 0.871 121.212 120.300 0.068 0.000 2.592 172 Y HA 0.379 4.929 4.550 -0.000 0.000 0.354 172 Y C -2.986 172.971 175.900 0.094 0.000 1.063 172 Y CA -2.925 55.245 58.100 0.115 0.000 1.205 172 Y CB 0.363 38.962 38.460 0.231 0.000 1.106 172 Y HN -0.016 nan 8.280 nan 0.000 0.649 173 P HA 0.062 nan 4.420 nan 0.000 0.260 173 P C 0.985 178.346 177.300 0.102 0.000 1.185 173 P CA 1.527 64.685 63.100 0.098 0.000 0.763 173 P CB 0.578 32.307 31.700 0.048 0.000 0.776 174 G N 3.093 111.947 108.800 0.090 0.000 2.155 174 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 174 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 174 G C 0.875 175.818 174.900 0.073 0.000 0.983 174 G CA 0.380 45.520 45.100 0.067 0.000 0.676 174 G HN 0.508 nan 8.290 nan 0.000 0.528 175 Q N -0.873 119.007 119.800 0.132 0.000 2.280 175 Q HA 0.381 4.721 4.340 -0.000 0.000 0.228 175 Q C 0.919 177.036 176.000 0.195 0.000 0.857 175 Q CA 0.072 55.952 55.803 0.128 0.000 0.939 175 Q CB 0.434 29.297 28.738 0.209 0.000 1.114 175 Q HN 0.495 nan 8.270 nan 0.000 0.514 176 I N 1.917 122.607 120.570 0.200 0.000 2.304 176 I HA 0.239 4.408 4.170 -0.000 0.000 0.291 176 I C 0.582 176.771 176.117 0.120 0.000 1.018 176 I CA -0.180 61.234 61.300 0.189 0.000 1.260 176 I CB 0.587 38.690 38.000 0.171 0.000 1.390 176 I HN 0.076 nan 8.210 nan 0.000 0.475 177 T N 1.578 116.200 114.554 0.113 0.000 2.884 177 T HA 0.441 4.791 4.350 -0.000 0.000 0.277 177 T C 1.303 176.041 174.700 0.063 0.000 0.976 177 T CA -0.231 61.912 62.100 0.071 0.000 0.956 177 T CB 1.507 70.410 68.868 0.059 0.000 1.113 177 T HN 0.658 nan 8.240 nan 0.000 0.554 178 G N 0.042 108.864 108.800 0.036 0.000 2.625 178 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.214 178 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.214 178 G C 0.943 175.855 174.900 0.020 0.000 1.132 178 G CA -0.094 45.017 45.100 0.020 0.000 0.782 178 G HN 0.723 nan 8.290 nan 0.000 0.538 179 N N 0.127 118.857 118.700 0.050 0.000 2.251 179 N HA 0.250 4.989 4.740 -0.000 0.000 0.217 179 N C -0.026 175.568 175.510 0.140 0.000 1.124 179 N CA 0.186 53.290 53.050 0.091 0.000 0.843 179 N CB 0.552 39.120 38.487 0.136 0.000 1.024 179 N HN 0.310 nan 8.380 nan 0.000 0.501 180 M N 0.909 120.576 119.600 0.112 0.000 2.518 180 M HA 0.539 5.019 4.480 -0.000 0.000 0.300 180 M C -0.688 175.658 176.300 0.077 0.000 1.175 180 M CA -0.804 54.564 55.300 0.113 0.000 0.890 180 M CB 2.901 35.584 32.600 0.139 0.000 1.710 180 M HN -0.088 nan 8.290 nan 0.000 0.453 181 I N -1.783 118.831 120.570 0.073 0.000 2.865 181 I HA 0.710 4.880 4.170 -0.000 0.000 0.302 181 I C -1.218 174.944 176.117 0.075 0.000 1.140 181 I CA -0.759 60.576 61.300 0.058 0.000 1.021 181 I CB 2.104 40.129 38.000 0.042 0.000 1.233 181 I HN 0.584 nan 8.210 nan 0.000 0.427 182 c N 3.604 122.235 118.600 0.052 0.000 2.358 182 c HA 0.760 5.330 4.570 -0.000 0.000 0.342 182 c C 0.142 174.251 174.090 0.031 0.000 1.234 182 c CA -0.337 56.037 56.329 0.075 0.000 1.969 182 c CB 1.041 43.587 42.510 0.059 0.000 2.346 182 c HN 0.566 nan 8.230 nan 0.000 0.525 183 V N 3.822 123.769 119.914 0.054 0.000 2.501 183 V HA 0.326 4.445 4.120 -0.000 0.000 0.277 183 V C -0.992 175.043 176.094 -0.098 0.000 1.004 183 V CA -0.210 61.997 62.300 -0.156 0.000 0.862 183 V CB 0.281 31.804 31.823 -0.500 0.000 1.035 183 V HN 0.709 nan 8.190 nan 0.000 0.448 184 F N 3.743 123.715 119.950 0.036 0.000 2.415 184 F HA 0.492 5.019 4.527 0.000 0.000 0.348 184 F C 1.241 177.056 175.800 0.024 0.000 1.119 184 F CA -0.666 57.349 58.000 0.025 0.000 1.069 184 F CB 1.667 40.680 39.000 0.022 0.000 1.124 184 F HN 0.275 nan 8.300 nan 0.000 0.472 185 L N 2.312 123.629 121.223 0.158 0.000 2.275 185 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 185 L C 2.174 179.104 176.870 0.099 0.000 1.119 185 L CA 0.841 55.737 54.840 0.093 0.000 0.790 185 L CB -0.323 41.768 42.059 0.053 0.000 0.919 185 L HN 0.646 nan 8.230 nan 0.000 0.443 186 E N 1.069 121.348 120.200 0.131 0.000 2.511 186 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 186 E C 0.851 177.494 176.600 0.073 0.000 1.066 186 E CA 0.669 57.118 56.400 0.083 0.000 0.871 186 E CB -0.300 29.436 29.700 0.060 0.000 0.863 186 E HN 0.291 nan 8.360 nan 0.000 0.520 187 G N 2.338 111.207 108.800 0.114 0.000 3.391 187 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.675 187 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.675 187 G C -0.584 174.344 174.900 0.048 0.000 0.899 187 G CA 0.040 45.196 45.100 0.092 0.000 0.755 187 G HN 0.221 nan 8.290 nan 0.000 0.475 188 K N 0.655 121.079 120.400 0.040 0.000 7.219 188 K HA -0.085 4.235 4.320 -0.000 0.000 0.683 188 K C -0.293 176.426 176.600 0.198 0.000 2.548 188 K CA 1.588 57.928 56.287 0.088 0.000 1.868 188 K CB -0.096 32.431 32.500 0.045 0.000 1.932 188 K HN 1.079 nan 8.250 nan 0.000 0.297 189 D N -0.309 120.176 120.400 0.141 0.000 2.764 189 D HA 0.230 4.870 4.640 -0.000 0.000 0.293 189 D C -1.136 175.232 176.300 0.113 0.000 1.287 189 D CA 0.084 54.174 54.000 0.150 0.000 0.768 189 D CB 1.249 42.119 40.800 0.117 0.000 1.288 189 D HN 0.368 nan 8.370 nan 0.000 0.426 190 S N -0.469 115.312 115.700 0.134 0.000 2.672 190 S HA 0.774 5.244 4.470 -0.000 0.000 0.276 190 S C 0.056 174.691 174.600 0.059 0.000 1.207 190 S CA -0.516 57.746 58.200 0.104 0.000 1.002 190 S CB 1.593 64.880 63.200 0.144 0.000 0.998 190 S HN 0.667 nan 8.310 nan 0.000 0.542 191 c N 0.199 118.837 118.600 0.064 0.000 3.335 191 c HA 0.551 5.121 4.570 -0.000 0.000 0.356 191 c C -1.131 173.030 174.090 0.118 0.000 1.570 191 c CA -0.509 55.856 56.329 0.061 0.000 1.271 191 c CB 1.102 43.627 42.510 0.025 0.000 1.873 191 c HN 1.013 nan 8.230 nan 0.000 0.439 192 Q N 0.612 120.498 119.800 0.144 0.000 2.304 192 Q HA 0.401 4.740 4.340 -0.000 0.000 0.301 192 Q C 1.026 177.230 176.000 0.341 0.000 1.063 192 Q CA 2.216 58.152 55.803 0.221 0.000 0.947 192 Q CB 0.124 29.001 28.738 0.232 0.000 1.201 192 Q HN 1.511 nan 8.270 nan 0.000 0.389 193 G N 2.403 111.385 108.800 0.303 0.000 2.213 193 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 193 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 193 G C 0.479 175.603 174.900 0.372 0.000 0.991 193 G CA 0.219 45.542 45.100 0.371 0.000 0.629 193 G HN 0.643 nan 8.290 nan 0.000 0.517 194 D N 0.749 121.305 120.400 0.260 0.000 2.327 194 D HA 0.194 4.834 4.640 -0.000 0.000 0.205 194 D C 1.450 177.849 176.300 0.166 0.000 0.989 194 D CA 0.678 54.802 54.000 0.207 0.000 0.873 194 D CB 0.074 40.962 40.800 0.147 0.000 0.955 194 D HN 0.334 nan 8.370 nan 0.000 0.515 195 S N -0.530 115.270 115.700 0.167 0.000 2.571 195 S HA 0.209 4.678 4.470 -0.000 0.000 0.298 195 S C 1.564 176.198 174.600 0.057 0.000 1.280 195 S CA 1.119 59.415 58.200 0.161 0.000 1.052 195 S CB 0.637 64.013 63.200 0.293 0.000 0.799 195 S HN 0.515 nan 8.310 nan 0.000 0.501 196 G N 2.129 110.952 108.800 0.039 0.000 2.253 196 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.251 196 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.251 196 G C 0.468 175.405 174.900 0.062 0.000 0.998 196 G CA 0.152 45.250 45.100 -0.002 0.000 0.621 196 G HN 1.167 nan 8.290 nan 0.000 0.524 197 G N 1.000 109.861 108.800 0.102 0.000 2.634 197 G HA2 0.562 4.522 3.960 -0.000 0.000 0.255 197 G HA3 0.562 4.522 3.960 -0.000 0.000 0.255 197 G C -1.935 173.048 174.900 0.139 0.000 1.205 197 G CA -0.064 45.109 45.100 0.122 0.000 0.884 197 G HN 0.409 nan 8.290 nan 0.000 0.549 198 P HA 0.405 nan 4.420 nan 0.000 0.287 198 P C -0.930 176.422 177.300 0.085 0.000 1.270 198 P CA -0.585 62.593 63.100 0.129 0.000 0.844 198 P CB 2.102 33.927 31.700 0.208 0.000 1.068 199 V N 2.803 122.729 119.914 0.020 0.000 2.380 199 V HA 0.241 4.361 4.120 -0.000 0.000 0.286 199 V C 0.024 176.077 176.094 -0.068 0.000 1.015 199 V CA -0.616 61.640 62.300 -0.074 0.000 0.834 199 V CB 1.785 33.474 31.823 -0.223 0.000 1.009 199 V HN 0.258 nan 8.190 nan 0.000 0.428 200 V N 4.003 123.888 119.914 -0.050 0.000 2.448 200 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 200 V C -0.285 175.777 176.094 -0.054 0.000 1.025 200 V CA -0.368 61.886 62.300 -0.076 0.000 0.859 200 V CB 1.800 33.560 31.823 -0.105 0.000 0.988 200 V HN 0.957 nan 8.190 nan 0.000 0.431 201 c N 4.548 123.110 118.600 -0.062 0.000 2.346 201 c HA 0.491 5.060 4.570 -0.000 0.000 0.326 201 c C 0.547 174.614 174.090 -0.038 0.000 1.224 201 c CA -1.152 55.148 56.329 -0.047 0.000 1.408 201 c CB 0.339 42.815 42.510 -0.056 0.000 2.089 201 c HN 0.964 nan 8.230 nan 0.000 0.456 202 N N 1.873 120.559 118.700 -0.023 0.000 2.725 202 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 202 N C 1.070 176.564 175.510 -0.026 0.000 1.031 202 N CA 1.766 54.805 53.050 -0.018 0.000 0.720 202 N CB -1.112 37.364 38.487 -0.019 0.000 0.930 202 N HN 1.642 nan 8.380 nan 0.000 0.543 203 G N -1.269 107.510 108.800 -0.034 0.000 2.166 203 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.260 203 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.260 203 G C 0.082 174.928 174.900 -0.090 0.000 0.986 203 G CA 1.189 46.256 45.100 -0.054 0.000 0.683 203 G HN 0.616 nan 8.290 nan 0.000 0.527 210 Q N 2.478 122.259 119.800 -0.032 0.000 2.350 210 Q HA 0.504 4.844 4.340 -0.000 0.000 0.225 210 Q C 0.551 176.558 176.000 0.012 0.000 0.878 210 Q CA 0.747 56.543 55.803 -0.011 0.000 0.935 210 Q CB 2.004 30.719 28.738 -0.038 0.000 1.099 210 Q HN 0.753 nan 8.270 nan 0.000 0.527 211 G N 0.500 109.303 108.800 0.005 0.000 2.659 211 G HA2 0.650 4.610 3.960 -0.000 0.000 0.296 211 G HA3 0.650 4.610 3.960 -0.000 0.000 0.296 211 G C -1.248 173.735 174.900 0.137 0.000 1.369 211 G CA -0.559 44.581 45.100 0.067 0.000 0.937 211 G HN 0.009 nan 8.290 nan 0.000 0.485 212 I N 1.279 121.979 120.570 0.216 0.000 2.389 212 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 212 I C 0.187 176.476 176.117 0.286 0.000 0.999 212 I CA -1.047 60.376 61.300 0.205 0.000 1.129 212 I CB 2.156 40.230 38.000 0.122 0.000 1.288 212 I HN 0.108 nan 8.210 nan 0.000 0.444 213 V N 5.391 125.475 119.914 0.282 0.000 2.509 213 V HA -0.048 4.071 4.120 -0.000 0.000 0.297 213 V C 0.837 176.959 176.094 0.047 0.000 1.014 213 V CA 0.860 63.219 62.300 0.099 0.000 1.127 213 V CB 0.768 32.676 31.823 0.142 0.000 0.925 213 V HN 0.992 nan 8.190 nan 0.000 0.480 214 S N 4.770 120.400 115.700 -0.116 0.000 3.526 214 S HA 0.369 4.839 4.470 -0.000 0.000 0.222 214 S C -0.153 174.527 174.600 0.133 0.000 1.001 214 S CA 0.050 58.343 58.200 0.155 0.000 0.831 214 S CB 0.582 63.890 63.200 0.179 0.000 0.941 214 S HN 0.881 nan 8.310 nan 0.000 0.585 215 W N 0.121 121.284 121.300 -0.228 0.000 2.923 215 W HA 0.654 5.314 4.660 -0.000 0.000 0.373 215 W C -0.459 175.932 176.519 -0.214 0.000 1.205 215 W CA -0.453 56.766 57.345 -0.210 0.000 1.180 215 W CB 0.311 29.645 29.460 -0.211 0.000 1.477 215 W HN 0.628 nan 8.180 nan 0.000 0.581 216 G N -0.399 108.533 108.800 0.219 0.000 2.349 216 G HA2 0.402 4.362 3.960 -0.000 0.000 0.294 216 G HA3 0.402 4.362 3.960 -0.000 0.000 0.294 216 G C -2.677 172.459 174.900 0.392 0.000 1.380 216 G CA -0.966 44.187 45.100 0.087 0.000 0.811 216 G HN 0.919 nan 8.290 nan 0.000 0.519 220 c N 1.042 119.589 118.600 -0.088 0.000 3.465 220 c HA 0.817 5.387 4.570 -0.000 0.000 0.193 220 c C -0.576 173.514 174.090 0.000 0.000 1.515 220 c CA -0.737 55.582 56.329 -0.017 0.000 1.340 220 c CB -0.758 41.745 42.510 -0.012 0.000 1.928 220 c HN 0.597 nan 8.230 nan 0.000 0.510 221 Q N 0.944 120.784 119.800 0.066 0.000 2.898 221 Q HA 0.115 4.454 4.340 -0.000 0.000 0.228 221 Q C -1.218 174.840 176.000 0.097 0.000 1.012 221 Q CA -0.375 55.482 55.803 0.089 0.000 0.972 221 Q CB 0.982 29.804 28.738 0.140 0.000 2.038 221 Q HN 0.829 nan 8.270 nan 0.000 0.497 222 K N 1.367 121.815 120.400 0.079 0.000 2.485 222 K HA 0.223 4.543 4.320 -0.000 0.000 0.277 222 K C 0.203 176.829 176.600 0.043 0.000 0.990 222 K CA 0.121 56.444 56.287 0.060 0.000 0.994 222 K CB 0.381 32.907 32.500 0.044 0.000 0.906 222 K HN 0.588 nan 8.250 nan 0.000 0.488 223 N N 0.403 119.117 118.700 0.023 0.000 2.778 223 N HA -0.164 4.575 4.740 -0.000 0.000 0.249 223 N C -1.110 174.347 175.510 -0.088 0.000 1.069 223 N CA 1.307 54.341 53.050 -0.027 0.000 0.831 223 N CB -0.652 37.807 38.487 -0.046 0.000 1.142 223 N HN 0.595 nan 8.380 nan 0.000 0.573 224 K N 0.180 120.565 120.400 -0.024 0.000 2.920 224 K HA 0.307 4.627 4.320 -0.000 0.000 0.175 224 K C -2.415 174.256 176.600 0.118 0.000 1.099 224 K CA -1.225 55.028 56.287 -0.056 0.000 0.939 224 K CB 1.625 34.189 32.500 0.107 0.000 1.148 224 K HN 0.071 nan 8.250 nan 0.000 0.613 225 P HA 0.118 nan 4.420 nan 0.000 0.274 225 P C 0.297 177.688 177.300 0.153 0.000 1.246 225 P CA -0.359 62.825 63.100 0.139 0.000 0.795 225 P CB 0.835 32.594 31.700 0.098 0.000 1.006 226 G N 0.128 108.988 108.800 0.099 0.000 2.544 226 G HA2 0.374 4.334 3.960 -0.000 0.000 0.242 226 G HA3 0.374 4.334 3.960 -0.000 0.000 0.242 226 G C -0.465 174.279 174.900 -0.260 0.000 1.247 226 G CA -0.370 44.660 45.100 -0.117 0.000 0.840 226 G HN 0.349 nan 8.290 nan 0.000 0.578 227 V N 1.579 121.020 119.914 -0.789 0.000 2.483 227 V HA 0.518 4.637 4.120 -0.000 0.000 0.295 227 V C -0.920 174.659 176.094 -0.858 0.000 1.035 227 V CA -0.602 61.175 62.300 -0.872 0.000 0.896 227 V CB 0.975 31.760 31.823 -1.731 0.000 0.986 227 V HN 0.624 nan 8.190 nan 0.000 0.447 228 Y N 0.474 120.637 120.300 -0.229 0.000 2.492 228 Y HA 0.483 5.032 4.550 -0.000 0.000 0.346 228 Y C 0.650 176.552 175.900 0.004 0.000 0.997 228 Y CA -0.874 57.183 58.100 -0.073 0.000 1.025 228 Y CB 1.937 40.367 38.460 -0.050 0.000 1.263 228 Y HN 0.551 nan 8.280 nan 0.000 0.454 229 T N 2.449 117.118 114.554 0.193 0.000 2.916 229 T HA 0.064 4.414 4.350 -0.000 0.000 0.303 229 T C 0.048 174.865 174.700 0.195 0.000 1.025 229 T CA -0.434 61.774 62.100 0.179 0.000 1.142 229 T CB 0.238 69.180 68.868 0.122 0.000 0.947 229 T HN 0.402 nan 8.240 nan 0.000 0.544 230 K N 3.751 124.281 120.400 0.216 0.000 2.184 230 K HA 0.234 4.554 4.320 -0.000 0.000 0.259 230 K C 1.019 177.761 176.600 0.237 0.000 1.119 230 K CA -0.342 56.045 56.287 0.168 0.000 0.991 230 K CB -0.136 32.428 32.500 0.106 0.000 1.522 230 K HN 0.389 nan 8.250 nan 0.000 0.405 231 V N 2.923 122.966 119.914 0.214 0.000 2.469 231 V HA -0.356 3.763 4.120 -0.000 0.000 0.251 231 V C 2.338 178.561 176.094 0.215 0.000 1.064 231 V CA 1.902 64.363 62.300 0.267 0.000 1.066 231 V CB -1.127 30.787 31.823 0.152 0.000 0.667 231 V HN 0.988 nan 8.190 nan 0.000 0.461 232 c N 0.422 119.081 118.600 0.098 0.000 2.422 232 c HA -0.072 4.498 4.570 -0.000 0.000 0.286 232 c C 2.245 176.324 174.090 -0.018 0.000 1.412 232 c CA 0.562 56.915 56.329 0.040 0.000 1.786 232 c CB -1.760 40.756 42.510 0.011 0.000 1.835 232 c HN 0.571 nan 8.230 nan 0.000 0.533 233 N N 0.096 118.729 118.700 -0.111 0.000 2.512 233 N HA 0.016 4.756 4.740 -0.000 0.000 0.183 233 N C 0.651 175.885 175.510 -0.459 0.000 1.073 233 N CA 1.046 53.890 53.050 -0.342 0.000 0.911 233 N CB -0.375 37.752 38.487 -0.599 0.000 0.964 233 N HN 0.756 nan 8.380 nan 0.000 0.447 234 Y N -1.202 119.161 120.300 0.105 0.000 2.557 234 Y HA 0.276 4.826 4.550 -0.000 0.000 0.247 234 Y C 1.706 177.742 175.900 0.227 0.000 1.164 234 Y CA -0.332 57.891 58.100 0.204 0.000 1.218 234 Y CB 0.192 38.798 38.460 0.243 0.000 1.210 234 Y HN -0.201 nan 8.280 nan 0.000 0.529 235 V N 0.245 120.283 119.914 0.207 0.000 2.343 235 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 235 V C 1.600 177.759 176.094 0.109 0.000 1.051 235 V CA 2.413 64.793 62.300 0.133 0.000 1.036 235 V CB -0.540 31.323 31.823 0.068 0.000 0.654 235 V HN 0.521 nan 8.190 nan 0.000 0.451 236 N N -1.158 117.613 118.700 0.119 0.000 2.120 236 N HA -0.241 4.499 4.740 -0.000 0.000 0.188 236 N C 1.667 177.258 175.510 0.135 0.000 1.024 236 N CA 1.527 54.634 53.050 0.095 0.000 0.852 236 N CB -0.266 38.273 38.487 0.087 0.000 1.003 236 N HN 0.667 nan 8.380 nan 0.000 0.424 237 W N 2.083 123.418 121.300 0.059 0.000 2.358 237 W HA -0.012 4.648 4.660 -0.000 0.000 0.303 237 W C 1.644 178.169 176.519 0.010 0.000 1.208 237 W CA 0.959 58.343 57.345 0.064 0.000 1.274 237 W CB -0.342 29.225 29.460 0.178 0.000 1.138 237 W HN -0.041 nan 8.180 nan 0.000 0.515 238 I N 0.650 121.191 120.570 -0.048 0.000 2.127 238 I HA -0.397 3.773 4.170 -0.000 0.000 0.241 238 I C 2.588 178.457 176.117 -0.414 0.000 1.075 238 I CA 1.975 63.062 61.300 -0.354 0.000 1.334 238 I CB -0.787 37.155 38.000 -0.096 0.000 1.040 238 I HN 0.075 nan 8.210 nan 0.000 0.405 239 Q N -0.014 119.649 119.800 -0.228 0.000 2.135 239 Q HA -0.244 4.095 4.340 -0.000 0.000 0.204 239 Q C 2.295 178.148 176.000 -0.245 0.000 0.981 239 Q CA 1.228 56.899 55.803 -0.221 0.000 0.856 239 Q CB -0.131 28.538 28.738 -0.116 0.000 0.902 239 Q HN 0.506 nan 8.270 nan 0.000 0.425 240 Q N -0.341 119.325 119.800 -0.223 0.000 2.079 240 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 240 Q C 2.120 177.950 176.000 -0.283 0.000 0.974 240 Q CA 1.530 57.215 55.803 -0.196 0.000 0.840 240 Q CB -0.171 28.500 28.738 -0.112 0.000 0.898 240 Q HN 0.406 nan 8.270 nan 0.000 0.430 241 T N 1.349 115.615 114.554 -0.481 0.000 2.777 241 T HA -0.091 4.258 4.350 -0.000 0.000 0.266 241 T C 1.944 176.349 174.700 -0.491 0.000 1.040 241 T CA 0.906 62.692 62.100 -0.524 0.000 1.141 241 T CB -0.140 68.185 68.868 -0.906 0.000 0.868 241 T HN 0.072 nan 8.240 nan 0.000 0.444 242 I N 1.895 122.055 120.570 -0.685 0.000 2.286 242 I HA -0.073 4.097 4.170 -0.000 0.000 0.248 242 I C 2.711 178.621 176.117 -0.345 0.000 1.115 242 I CA 0.805 61.620 61.300 -0.807 0.000 1.392 242 I CB -0.805 36.569 38.000 -1.043 0.000 1.065 242 I HN 0.166 nan 8.210 nan 0.000 0.418 243 A N 0.156 122.821 122.820 -0.258 0.000 1.972 243 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 243 A C 2.319 179.862 177.584 -0.068 0.000 1.169 243 A CA 1.843 53.801 52.037 -0.131 0.000 0.635 243 A CB -0.800 18.131 19.000 -0.114 0.000 0.810 243 A HN 0.403 nan 8.150 nan 0.000 0.446 244 A N -1.445 121.330 122.820 -0.075 0.000 2.308 244 A HA 0.379 4.698 4.320 -0.000 0.000 0.217 244 A C 0.544 178.144 177.584 0.027 0.000 1.216 244 A CA 0.095 52.117 52.037 -0.024 0.000 0.864 244 A CB -0.098 18.881 19.000 -0.035 0.000 0.902 244 A HN 0.572 nan 8.150 nan 0.000 0.499 245 N N 0.000 118.744 118.700 0.073 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.165 53.050 0.192 0.000 0.885 245 N CB 0.000 38.675 38.487 0.313 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667