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 1iap_1_A DATA FIRST_RESID 44 DATA SEQUENCE SQFQSLEQVK RRPAHLMALL QHVALQFEPG PLLCCLHADM LGSLGPKEAK DATA SEQUENCE KAFLDFYHSF LEKTAVLRVP VPPNVAFELD RTRADLISED VQRRFVQEVV DATA SEQUENCE QSQQVAVGRQ LEDFRSKRLM GMTPWEQELA QLEAWVGRDR ASYEARERHV DATA SEQUENCE AERLLMHLEE MQHTISTDEE KSAAVVNAIG LYMRHLGVRT 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 44 S HA 0.000 nan 4.470 nan 0.000 0.327 44 S C 0.000 174.561 174.600 -0.066 0.000 1.055 44 S CA 0.000 58.211 58.200 0.018 0.000 1.107 44 S CB 0.000 63.203 63.200 0.005 0.000 0.593 45 Q N 0.772 120.442 119.800 -0.217 0.000 2.364 45 Q HA 0.334 4.676 4.340 0.005 0.000 0.207 45 Q C 0.505 176.218 176.000 -0.478 0.000 0.970 45 Q CA 1.509 57.036 55.803 -0.461 0.000 0.888 45 Q CB -0.579 27.643 28.738 -0.860 0.000 0.951 45 Q HN 0.835 nan 8.270 nan 0.000 0.469 46 F N -0.403 119.576 119.950 0.047 0.000 2.664 46 F HA 0.142 4.671 4.527 0.004 0.000 0.303 46 F C 1.666 177.492 175.800 0.043 0.000 1.092 46 F CA -0.361 57.664 58.000 0.042 0.000 1.305 46 F CB 0.491 39.565 39.000 0.123 0.000 1.054 46 F HN -0.035 nan 8.300 nan 0.000 0.565 47 Q N 0.623 120.510 119.800 0.144 0.000 2.167 47 Q HA -0.029 4.314 4.340 0.005 0.000 0.202 47 Q C 0.824 176.866 176.000 0.071 0.000 0.970 47 Q CA 1.015 56.879 55.803 0.101 0.000 0.855 47 Q CB -0.069 28.704 28.738 0.059 0.000 0.911 47 Q HN 0.462 nan 8.270 nan 0.000 0.438 48 S N -2.296 113.434 115.700 0.050 0.000 2.588 48 S HA 0.324 4.797 4.470 0.005 0.000 0.269 48 S C 0.371 174.980 174.600 0.015 0.000 1.157 48 S CA -0.828 57.390 58.200 0.030 0.000 0.824 48 S CB 0.645 63.854 63.200 0.015 0.000 1.126 48 S HN 0.100 nan 8.310 nan 0.000 0.464 49 L N 0.670 121.897 121.223 0.005 0.000 2.083 49 L HA -0.025 4.318 4.340 0.005 0.000 0.209 49 L C 2.572 179.438 176.870 -0.007 0.000 1.083 49 L CA 2.138 56.973 54.840 -0.008 0.000 0.752 49 L CB -0.430 41.616 42.059 -0.023 0.000 0.899 49 L HN 1.018 nan 8.230 nan 0.000 0.433 50 E N -0.074 120.125 120.200 -0.001 0.000 2.085 50 E HA -0.292 4.061 4.350 0.005 0.000 0.194 50 E C 2.159 178.757 176.600 -0.002 0.000 0.994 50 E CA 1.755 58.158 56.400 0.005 0.000 0.801 50 E CB -0.021 29.682 29.700 0.005 0.000 0.743 50 E HN 0.560 nan 8.360 nan 0.000 0.453 51 Q N -0.789 118.999 119.800 -0.020 0.000 2.123 51 Q HA -0.052 4.291 4.340 0.005 0.000 0.199 51 Q C 2.259 178.207 176.000 -0.087 0.000 0.966 51 Q CA 1.283 57.056 55.803 -0.051 0.000 0.845 51 Q CB 0.008 28.708 28.738 -0.063 0.000 0.907 51 Q HN 0.232 nan 8.270 nan 0.000 0.439 52 V N 1.997 121.861 119.914 -0.084 0.000 2.788 52 V HA -0.194 3.929 4.120 0.005 0.000 0.251 52 V C 2.121 178.209 176.094 -0.009 0.000 1.068 52 V CA 1.537 63.773 62.300 -0.106 0.000 1.090 52 V CB -0.291 31.481 31.823 -0.085 0.000 0.710 52 V HN 0.380 nan 8.190 nan 0.000 0.467 53 K N 0.104 120.522 120.400 0.030 0.000 2.281 53 K HA -0.177 4.146 4.320 0.005 0.000 0.203 53 K C 1.806 178.531 176.600 0.208 0.000 1.046 53 K CA 1.687 58.048 56.287 0.123 0.000 0.938 53 K CB -0.333 32.233 32.500 0.109 0.000 0.737 53 K HN 0.427 nan 8.250 nan 0.000 0.458 54 R N 0.375 120.933 120.500 0.097 0.000 2.334 54 R HA 0.170 4.513 4.340 0.005 0.000 0.212 54 R C 0.020 176.337 176.300 0.029 0.000 0.897 54 R CA -0.177 55.964 56.100 0.068 0.000 1.056 54 R CB 0.445 30.765 30.300 0.033 0.000 1.046 54 R HN 0.020 nan 8.270 nan 0.000 0.513 55 R N 2.071 122.580 120.500 0.015 0.000 2.278 55 R HA 0.179 4.522 4.340 0.005 0.000 0.322 55 R C -2.053 174.293 176.300 0.076 0.000 1.058 55 R CA -1.827 54.275 56.100 0.004 0.000 0.991 55 R CB 0.997 31.225 30.300 -0.120 0.000 1.140 55 R HN -0.020 nan 8.270 nan 0.000 0.518 56 P HA -0.242 nan 4.420 nan 0.000 0.215 56 P C 1.097 178.429 177.300 0.054 0.000 1.157 56 P CA 1.559 64.695 63.100 0.060 0.000 0.874 56 P CB 0.379 32.081 31.700 0.004 0.000 0.790 57 A N -0.075 122.773 122.820 0.048 0.000 1.872 57 A HA -0.186 4.137 4.320 0.005 0.000 0.214 57 A C 2.307 179.895 177.584 0.006 0.000 1.187 57 A CA 1.198 53.224 52.037 -0.018 0.000 0.614 57 A CB -1.769 17.198 19.000 -0.056 0.000 0.826 57 A HN 0.248 nan 8.150 nan 0.000 0.442 58 H N -1.294 117.801 119.070 0.041 0.000 2.387 58 H HA -0.104 4.454 4.556 0.005 0.000 0.299 58 H C 2.094 177.512 175.328 0.150 0.000 1.090 58 H CA 1.611 57.713 56.048 0.090 0.000 1.332 58 H CB -0.177 29.408 29.762 -0.295 0.000 1.386 58 H HN 0.406 nan 8.280 nan 0.000 0.516 59 L N 0.638 121.965 121.223 0.173 0.000 2.056 59 L HA -0.151 4.191 4.340 0.005 0.000 0.207 59 L C 2.293 179.240 176.870 0.127 0.000 1.078 59 L CA 1.236 56.157 54.840 0.135 0.000 0.749 59 L CB -0.461 41.678 42.059 0.134 0.000 0.901 59 L HN 0.100 nan 8.230 nan 0.000 0.433 60 M N -0.687 118.979 119.600 0.109 0.000 2.108 60 M HA -0.156 4.327 4.480 0.005 0.000 0.261 60 M C 2.391 178.792 176.300 0.169 0.000 1.066 60 M CA 1.804 57.161 55.300 0.094 0.000 1.107 60 M CB -1.625 30.968 32.600 -0.012 0.000 1.356 60 M HN 0.433 nan 8.290 nan 0.000 0.406 61 A N -0.045 122.904 122.820 0.216 0.000 1.902 61 A HA -0.161 4.162 4.320 0.005 0.000 0.217 61 A C 2.207 179.974 177.584 0.305 0.000 1.181 61 A CA 1.448 53.715 52.037 0.382 0.000 0.623 61 A CB -0.926 18.340 19.000 0.443 0.000 0.818 61 A HN 0.436 nan 8.150 nan 0.000 0.443 62 L N -0.810 120.421 121.223 0.014 0.000 2.046 62 L HA -0.110 4.233 4.340 0.005 0.000 0.208 62 L C 2.114 179.056 176.870 0.121 0.000 1.077 62 L CA 1.595 56.303 54.840 -0.220 0.000 0.747 62 L CB -0.537 41.349 42.059 -0.288 0.000 0.896 62 L HN 0.238 nan 8.230 nan 0.000 0.432 63 L N -0.236 121.065 121.223 0.130 0.000 2.012 63 L HA -0.245 4.097 4.340 0.005 0.000 0.210 63 L C 2.689 179.675 176.870 0.193 0.000 1.073 63 L CA 2.101 57.027 54.840 0.143 0.000 0.748 63 L CB -1.445 40.689 42.059 0.124 0.000 0.891 63 L HN 0.586 nan 8.230 nan 0.000 0.431 64 Q N -1.496 118.452 119.800 0.247 0.000 2.084 64 Q HA -0.276 4.067 4.340 0.005 0.000 0.202 64 Q C 2.261 178.414 176.000 0.254 0.000 0.978 64 Q CA 1.865 57.823 55.803 0.259 0.000 0.844 64 Q CB -0.077 28.871 28.738 0.350 0.000 0.898 64 Q HN 0.601 nan 8.270 nan 0.000 0.426 65 H N -0.422 118.791 119.070 0.239 0.000 2.270 65 H HA -0.117 4.442 4.556 0.004 0.000 0.299 65 H C 1.883 177.358 175.328 0.245 0.000 1.077 65 H CA 2.272 58.470 56.048 0.250 0.000 1.294 65 H CB -0.400 29.627 29.762 0.442 0.000 1.371 65 H HN 0.116 nan 8.280 nan 0.000 0.491 66 V N 0.904 120.994 119.914 0.293 0.000 2.287 66 V HA -0.301 3.822 4.120 0.005 0.000 0.248 66 V C 2.760 178.953 176.094 0.165 0.000 1.053 66 V CA 1.894 64.368 62.300 0.289 0.000 1.027 66 V CB -1.388 30.570 31.823 0.224 0.000 0.646 66 V HN 0.715 nan 8.190 nan 0.000 0.447 67 A N -0.832 122.059 122.820 0.119 0.000 2.024 67 A HA -0.148 4.175 4.320 0.005 0.000 0.220 67 A C 2.010 179.607 177.584 0.022 0.000 1.164 67 A CA 1.817 53.898 52.037 0.073 0.000 0.643 67 A CB -0.366 18.681 19.000 0.080 0.000 0.806 67 A HN 0.466 nan 8.150 nan 0.000 0.451 68 L N -1.496 119.719 121.223 -0.013 0.000 2.556 68 L HA 0.123 4.465 4.340 0.005 0.000 0.226 68 L C 2.047 178.809 176.870 -0.180 0.000 1.089 68 L CA 0.891 55.686 54.840 -0.076 0.000 0.864 68 L CB 0.152 42.176 42.059 -0.059 0.000 1.067 68 L HN 0.289 nan 8.230 nan 0.000 0.477 69 Q N -1.824 117.806 119.800 -0.283 0.000 2.280 69 Q HA 0.341 4.684 4.340 0.005 0.000 0.244 69 Q C -0.196 175.322 176.000 -0.804 0.000 0.847 69 Q CA 0.397 55.838 55.803 -0.604 0.000 0.945 69 Q CB 1.210 29.383 28.738 -0.942 0.000 1.115 69 Q HN 0.250 nan 8.270 nan 0.000 0.513 70 F N 0.019 119.915 119.950 -0.089 0.000 2.894 70 F HA 0.356 4.885 4.527 0.004 0.000 0.332 70 F C 0.202 175.984 175.800 -0.031 0.000 1.192 70 F CA -1.195 56.776 58.000 -0.047 0.000 0.980 70 F CB 0.782 39.764 39.000 -0.030 0.000 1.448 70 F HN -0.363 nan 8.300 nan 0.000 0.514 71 E N 3.100 123.431 120.200 0.218 0.000 2.180 71 E HA 0.178 4.531 4.350 0.005 0.000 0.283 71 E C -1.770 174.884 176.600 0.090 0.000 1.061 71 E CA -1.695 54.768 56.400 0.104 0.000 0.861 71 E CB 1.062 30.804 29.700 0.070 0.000 1.056 71 E HN 0.217 nan 8.360 nan 0.000 0.407 72 P HA -0.100 nan 4.420 nan 0.000 0.223 72 P C 1.255 178.570 177.300 0.025 0.000 1.151 72 P CA 0.644 63.776 63.100 0.052 0.000 0.787 72 P CB 0.389 32.123 31.700 0.056 0.000 0.788 73 G N 1.983 110.805 108.800 0.037 0.000 2.599 73 G HA2 -0.238 3.724 3.960 0.005 0.000 0.219 73 G HA3 -0.238 3.724 3.960 0.005 0.000 0.219 73 G C -0.706 174.146 174.900 -0.081 0.000 1.193 73 G CA 1.366 46.497 45.100 0.052 0.000 0.778 73 G HN 0.270 nan 8.290 nan 0.000 0.589 74 P HA -0.110 nan 4.420 nan 0.000 0.214 74 P C 2.070 179.262 177.300 -0.180 0.000 1.163 74 P CA 0.914 63.932 63.100 -0.136 0.000 0.889 74 P CB -0.147 31.500 31.700 -0.088 0.000 0.790 75 L N -1.120 120.018 121.223 -0.141 0.000 2.056 75 L HA -0.104 4.239 4.340 0.005 0.000 0.207 75 L C 2.182 178.924 176.870 -0.213 0.000 1.078 75 L CA 1.720 56.473 54.840 -0.146 0.000 0.749 75 L CB -1.369 40.635 42.059 -0.091 0.000 0.901 75 L HN -0.123 nan 8.230 nan 0.000 0.433 76 L N -1.335 119.756 121.223 -0.220 0.000 2.083 76 L HA -0.268 4.074 4.340 0.005 0.000 0.209 76 L C 2.835 179.312 176.870 -0.656 0.000 1.083 76 L CA 1.314 55.976 54.840 -0.296 0.000 0.752 76 L CB -0.877 41.121 42.059 -0.101 0.000 0.899 76 L HN 0.527 nan 8.230 nan 0.000 0.433 77 C N -0.301 118.418 119.300 -0.969 0.000 2.432 77 C HA -0.199 4.264 4.460 0.005 0.000 0.277 77 C C 3.127 177.890 174.990 -0.378 0.000 1.249 77 C CA 0.842 59.070 59.018 -1.317 0.000 1.725 77 C CB -0.855 26.237 27.740 -1.080 0.000 2.028 77 C HN 0.688 nan 8.230 nan 0.000 0.477 78 C N 0.702 119.848 119.300 -0.255 0.000 2.425 78 C HA -0.055 4.407 4.460 0.005 0.000 0.277 78 C C 2.592 177.519 174.990 -0.105 0.000 1.280 78 C CA 1.219 60.169 59.018 -0.113 0.000 1.744 78 C CB -1.551 26.120 27.740 -0.114 0.000 1.989 78 C HN 0.661 nan 8.230 nan 0.000 0.491 79 L N -0.600 120.497 121.223 -0.210 0.000 2.056 79 L HA -0.166 4.176 4.340 0.005 0.000 0.207 79 L C 2.553 179.417 176.870 -0.009 0.000 1.078 79 L CA 1.618 56.233 54.840 -0.374 0.000 0.749 79 L CB -0.952 40.630 42.059 -0.795 0.000 0.901 79 L HN 0.545 nan 8.230 nan 0.000 0.433 80 H N -0.573 118.484 119.070 -0.022 0.000 2.457 80 H HA -0.055 4.503 4.556 0.004 0.000 0.294 80 H C 2.283 177.694 175.328 0.138 0.000 1.064 80 H CA 0.656 56.823 56.048 0.198 0.000 1.330 80 H CB 0.300 30.318 29.762 0.426 0.000 1.395 80 H HN 0.386 nan 8.280 nan 0.000 0.541 81 A N 0.893 123.832 122.820 0.198 0.000 1.930 81 A HA -0.190 4.133 4.320 0.005 0.000 0.217 81 A C 1.958 179.525 177.584 -0.027 0.000 1.175 81 A CA 1.827 53.831 52.037 -0.055 0.000 0.627 81 A CB -0.347 18.636 19.000 -0.029 0.000 0.815 81 A HN 0.400 nan 8.150 nan 0.000 0.443 82 D N -1.029 119.389 120.400 0.029 0.000 2.117 82 D HA -0.158 4.484 4.640 0.005 0.000 0.198 82 D C 1.957 178.272 176.300 0.025 0.000 0.982 82 D CA 1.466 55.493 54.000 0.045 0.000 0.828 82 D CB -0.154 40.702 40.800 0.093 0.000 0.967 82 D HN 0.424 nan 8.370 nan 0.000 0.464 83 M N -0.384 119.210 119.600 -0.009 0.000 2.159 83 M HA -0.140 4.342 4.480 0.005 0.000 0.263 83 M C 1.360 177.580 176.300 -0.134 0.000 1.063 83 M CA 1.083 56.208 55.300 -0.291 0.000 1.110 83 M CB 0.044 32.446 32.600 -0.329 0.000 1.374 83 M HN 0.103 nan 8.290 nan 0.000 0.411 84 L N 0.312 121.506 121.223 -0.049 0.000 2.093 84 L HA -0.029 4.314 4.340 0.005 0.000 0.208 84 L C 2.549 179.409 176.870 -0.018 0.000 1.085 84 L CA 1.977 56.802 54.840 -0.024 0.000 0.755 84 L CB -1.410 40.617 42.059 -0.053 0.000 0.904 84 L HN 0.458 nan 8.230 nan 0.000 0.435 85 G N -1.923 106.865 108.800 -0.020 0.000 2.559 85 G HA2 -0.170 3.793 3.960 0.005 0.000 0.216 85 G HA3 -0.170 3.793 3.960 0.005 0.000 0.216 85 G C 1.397 176.308 174.900 0.018 0.000 1.126 85 G CA 0.906 46.002 45.100 -0.007 0.000 0.778 85 G HN 0.510 nan 8.290 nan 0.000 0.543 86 S N -0.728 114.997 115.700 0.042 0.000 2.557 86 S HA 0.480 4.952 4.470 0.005 0.000 0.223 86 S C 0.473 175.113 174.600 0.066 0.000 0.969 86 S CA -0.597 57.649 58.200 0.076 0.000 0.927 86 S CB 0.042 63.342 63.200 0.166 0.000 0.806 86 S HN 0.122 nan 8.310 nan 0.000 0.489 87 L N 1.315 122.563 121.223 0.043 0.000 2.334 87 L HA 0.710 5.053 4.340 0.005 0.000 0.270 87 L C 1.037 177.920 176.870 0.022 0.000 1.018 87 L CA -1.029 53.833 54.840 0.038 0.000 0.811 87 L CB 1.068 43.151 42.059 0.040 0.000 1.271 87 L HN 0.286 nan 8.230 nan 0.000 0.443 88 G N 0.475 109.287 108.800 0.021 0.000 2.606 88 G HA2 0.224 4.187 3.960 0.005 0.000 0.252 88 G HA3 0.224 4.187 3.960 0.005 0.000 0.252 88 G C -1.971 172.935 174.900 0.010 0.000 1.206 88 G CA -0.850 44.257 45.100 0.012 0.000 0.861 88 G HN 0.457 nan 8.290 nan 0.000 0.561 89 P HA -0.148 nan 4.420 nan 0.000 0.216 89 P C 1.791 179.096 177.300 0.009 0.000 1.154 89 P CA 1.513 64.611 63.100 -0.004 0.000 0.865 89 P CB 0.223 31.917 31.700 -0.010 0.000 0.789 90 K N -0.042 120.367 120.400 0.015 0.000 2.007 90 K HA -0.145 4.177 4.320 0.005 0.000 0.206 90 K C 2.007 178.629 176.600 0.038 0.000 1.047 90 K CA 1.430 57.732 56.287 0.024 0.000 0.937 90 K CB -0.213 32.299 32.500 0.020 0.000 0.718 90 K HN 0.074 nan 8.250 nan 0.000 0.438 91 E N 0.118 120.340 120.200 0.037 0.000 2.077 91 E HA -0.174 4.179 4.350 0.005 0.000 0.193 91 E C 1.955 178.593 176.600 0.064 0.000 0.989 91 E CA 1.037 57.465 56.400 0.047 0.000 0.800 91 E CB -0.132 29.592 29.700 0.040 0.000 0.746 91 E HN 0.409 nan 8.360 nan 0.000 0.452 92 A N 1.448 124.301 122.820 0.054 0.000 2.019 92 A HA -0.227 4.096 4.320 0.005 0.000 0.219 92 A C 2.043 179.696 177.584 0.114 0.000 1.164 92 A CA 1.629 53.705 52.037 0.067 0.000 0.644 92 A CB -0.272 18.743 19.000 0.026 0.000 0.805 92 A HN -0.010 nan 8.150 nan 0.000 0.449 93 K N 0.307 120.764 120.400 0.096 0.000 2.025 93 K HA -0.062 4.261 4.320 0.005 0.000 0.207 93 K C 1.899 178.612 176.600 0.189 0.000 1.049 93 K CA 1.867 58.233 56.287 0.131 0.000 0.933 93 K CB -0.204 32.344 32.500 0.079 0.000 0.714 93 K HN 0.475 nan 8.250 nan 0.000 0.438 94 K N -0.389 120.095 120.400 0.139 0.000 2.097 94 K HA -0.009 4.314 4.320 0.005 0.000 0.205 94 K C 2.088 178.787 176.600 0.166 0.000 1.050 94 K CA 1.108 57.478 56.287 0.138 0.000 0.938 94 K CB -0.154 32.404 32.500 0.097 0.000 0.718 94 K HN 0.192 nan 8.250 nan 0.000 0.442 95 A N 0.933 123.852 122.820 0.164 0.000 1.969 95 A HA -0.158 4.165 4.320 0.005 0.000 0.218 95 A C 1.936 179.677 177.584 0.261 0.000 1.169 95 A CA 1.019 53.164 52.037 0.180 0.000 0.635 95 A CB -0.576 18.504 19.000 0.134 0.000 0.810 95 A HN 0.360 nan 8.150 nan 0.000 0.445 96 F N 0.657 120.691 119.950 0.140 0.000 2.186 96 F HA -0.051 4.478 4.527 0.005 0.000 0.299 96 F C 1.787 177.760 175.800 0.289 0.000 1.090 96 F CA 1.291 59.400 58.000 0.182 0.000 1.307 96 F CB -0.217 38.841 39.000 0.097 0.000 1.019 96 F HN 0.135 nan 8.300 nan 0.000 0.489 97 L N -0.166 121.129 121.223 0.120 0.000 2.046 97 L HA -0.207 4.135 4.340 0.005 0.000 0.208 97 L C 2.114 179.083 176.870 0.164 0.000 1.077 97 L CA 1.380 56.259 54.840 0.064 0.000 0.747 97 L CB -0.903 41.265 42.059 0.181 0.000 0.896 97 L HN 0.056 nan 8.230 nan 0.000 0.432 98 D N -0.094 120.432 120.400 0.210 0.000 2.117 98 D HA -0.207 4.436 4.640 0.005 0.000 0.198 98 D C 1.929 178.334 176.300 0.175 0.000 0.982 98 D CA 1.164 55.291 54.000 0.211 0.000 0.828 98 D CB -0.261 40.648 40.800 0.182 0.000 0.967 98 D HN 0.221 nan 8.370 nan 0.000 0.464 99 F N 0.504 120.493 119.950 0.064 0.000 2.126 99 F HA -0.279 4.250 4.527 0.004 0.000 0.299 99 F C 2.320 178.113 175.800 -0.012 0.000 1.096 99 F CA 1.210 59.301 58.000 0.152 0.000 1.255 99 F CB -0.346 38.759 39.000 0.175 0.000 0.997 99 F HN -0.045 nan 8.300 nan 0.000 0.479 100 Y N 0.412 120.586 120.300 -0.210 0.000 2.114 100 Y HA -0.278 4.275 4.550 0.005 0.000 0.284 100 Y C 2.748 178.426 175.900 -0.370 0.000 1.143 100 Y CA 2.358 60.217 58.100 -0.402 0.000 1.135 100 Y CB -1.006 37.084 38.460 -0.617 0.000 0.980 100 Y HN 0.115 nan 8.280 nan 0.000 0.499 101 H N -1.055 117.900 119.070 -0.192 0.000 2.456 101 H HA -0.074 4.484 4.556 0.004 0.000 0.296 101 H C 2.297 177.393 175.328 -0.387 0.000 1.079 101 H CA 1.465 57.350 56.048 -0.271 0.000 1.322 101 H CB -0.143 29.575 29.762 -0.074 0.000 1.388 101 H HN 0.361 nan 8.280 nan 0.000 0.538 102 S N -0.459 115.004 115.700 -0.395 0.000 2.421 102 S HA 0.032 4.505 4.470 0.005 0.000 0.224 102 S C 1.384 175.382 174.600 -1.004 0.000 1.035 102 S CA 0.599 58.344 58.200 -0.758 0.000 0.953 102 S CB 0.148 62.697 63.200 -1.084 0.000 0.810 102 S HN 0.283 nan 8.310 nan 0.000 0.497 103 F N -0.314 119.358 119.950 -0.463 0.000 2.789 103 F HA 0.440 4.969 4.527 0.004 0.000 0.320 103 F C 1.315 176.851 175.800 -0.439 0.000 1.079 103 F CA -0.090 57.619 58.000 -0.486 0.000 1.205 103 F CB 0.241 38.822 39.000 -0.699 0.000 1.046 103 F HN 0.005 nan 8.300 nan 0.000 0.586 104 L N -0.862 120.131 121.223 -0.383 0.000 2.537 104 L HA 0.204 4.547 4.340 0.005 0.000 0.224 104 L C 0.787 177.358 176.870 -0.499 0.000 1.065 104 L CA 0.129 54.747 54.840 -0.370 0.000 0.860 104 L CB 0.010 41.910 42.059 -0.266 0.000 1.086 104 L HN -0.034 nan 8.230 nan 0.000 0.482 105 E N 1.894 121.629 120.200 -0.775 0.000 2.398 105 E HA -0.074 4.278 4.350 0.005 0.000 0.263 105 E C 0.983 177.422 176.600 -0.269 0.000 1.046 105 E CA -0.054 55.987 56.400 -0.598 0.000 0.908 105 E CB 1.038 30.376 29.700 -0.603 0.000 0.963 105 E HN 0.035 nan 8.360 nan 0.000 0.431 106 K N 1.821 122.129 120.400 -0.154 0.000 2.077 106 K HA -0.237 4.086 4.320 0.005 0.000 0.213 106 K C 1.576 178.126 176.600 -0.083 0.000 1.051 106 K CA 2.275 58.509 56.287 -0.088 0.000 0.929 106 K CB -0.293 32.180 32.500 -0.044 0.000 0.715 106 K HN 0.706 nan 8.250 nan 0.000 0.451 107 T N -1.845 112.661 114.554 -0.080 0.000 3.129 107 T HA 0.303 4.656 4.350 0.005 0.000 0.251 107 T C 0.523 175.167 174.700 -0.093 0.000 1.117 107 T CA 0.126 62.184 62.100 -0.069 0.000 1.034 107 T CB 0.053 68.892 68.868 -0.048 0.000 0.968 107 T HN 0.294 nan 8.240 nan 0.000 0.526 108 A N 1.603 124.340 122.820 -0.137 0.000 2.548 108 A HA 0.395 4.717 4.320 0.005 0.000 0.247 108 A C 1.621 179.122 177.584 -0.139 0.000 1.067 108 A CA -0.267 51.667 52.037 -0.172 0.000 0.757 108 A CB -0.027 18.819 19.000 -0.256 0.000 0.996 108 A HN 0.335 nan 8.150 nan 0.000 0.504 109 V N 3.180 123.014 119.914 -0.133 0.000 2.490 109 V HA -0.205 3.918 4.120 0.005 0.000 0.250 109 V C 1.532 177.571 176.094 -0.092 0.000 1.061 109 V CA 1.769 64.010 62.300 -0.098 0.000 1.064 109 V CB -0.835 30.935 31.823 -0.088 0.000 0.670 109 V HN 0.754 nan 8.190 nan 0.000 0.461 110 L N 0.094 121.234 121.223 -0.138 0.000 2.928 110 L HA 0.295 4.638 4.340 0.005 0.000 0.246 110 L C 0.959 177.816 176.870 -0.022 0.000 1.239 110 L CA -0.246 54.549 54.840 -0.074 0.000 1.035 110 L CB -0.168 41.827 42.059 -0.107 0.000 1.360 110 L HN 0.168 nan 8.230 nan 0.000 0.529 111 R N 1.877 122.333 120.500 -0.073 0.000 2.502 111 R HA 0.158 4.501 4.340 0.005 0.000 0.292 111 R C -0.269 176.019 176.300 -0.021 0.000 0.998 111 R CA -0.044 56.015 56.100 -0.067 0.000 1.056 111 R CB 0.627 30.873 30.300 -0.090 0.000 0.939 111 R HN 0.143 nan 8.270 nan 0.000 0.411 112 V N 2.661 122.565 119.914 -0.016 0.000 2.834 112 V HA 0.588 4.711 4.120 0.005 0.000 0.313 112 V C -2.212 173.865 176.094 -0.027 0.000 1.060 112 V CA -2.395 59.891 62.300 -0.024 0.000 0.989 112 V CB 1.484 33.275 31.823 -0.054 0.000 1.041 112 V HN 0.769 nan 8.190 nan 0.000 0.459 113 P HA 0.170 nan 4.420 nan 0.000 0.264 113 P C -0.389 176.910 177.300 -0.002 0.000 1.229 113 P CA 0.191 63.285 63.100 -0.010 0.000 0.780 113 P CB 0.740 32.438 31.700 -0.005 0.000 0.808 114 V N 6.954 126.868 119.914 -0.001 0.000 2.509 114 V HA 0.217 4.340 4.120 0.005 0.000 0.284 114 V C -1.874 174.237 176.094 0.028 0.000 1.047 114 V CA -1.931 60.378 62.300 0.014 0.000 0.952 114 V CB 0.680 32.504 31.823 0.002 0.000 0.988 114 V HN 0.442 nan 8.190 nan 0.000 0.469 115 P HA 0.124 nan 4.420 nan 0.000 0.267 115 P C -1.742 175.590 177.300 0.054 0.000 1.209 115 P CA -1.003 62.127 63.100 0.050 0.000 0.763 115 P CB 0.250 31.992 31.700 0.070 0.000 0.816 116 P HA -0.274 nan 4.420 nan 0.000 0.218 116 P C 0.706 178.061 177.300 0.091 0.000 1.152 116 P CA 1.798 64.934 63.100 0.059 0.000 0.857 116 P CB -0.066 31.653 31.700 0.031 0.000 0.787 117 N N -0.522 118.222 118.700 0.072 0.000 2.120 117 N HA -0.099 4.644 4.740 0.005 0.000 0.188 117 N C 1.853 177.474 175.510 0.184 0.000 1.024 117 N CA 1.000 54.112 53.050 0.102 0.000 0.852 117 N CB -0.776 37.759 38.487 0.080 0.000 1.003 117 N HN -0.037 nan 8.380 nan 0.000 0.424 118 V N 1.138 121.127 119.914 0.126 0.000 2.295 118 V HA -0.205 3.917 4.120 0.005 0.000 0.246 118 V C 2.336 178.380 176.094 -0.083 0.000 1.049 118 V CA 1.915 64.218 62.300 0.005 0.000 1.024 118 V CB -0.943 30.886 31.823 0.009 0.000 0.648 118 V HN 0.377 nan 8.190 nan 0.000 0.447 119 A N -0.556 122.276 122.820 0.020 0.000 1.933 119 A HA -0.254 4.069 4.320 0.005 0.000 0.218 119 A C 2.124 179.752 177.584 0.074 0.000 1.175 119 A CA 2.100 54.156 52.037 0.032 0.000 0.628 119 A CB -0.726 18.305 19.000 0.052 0.000 0.814 119 A HN 0.561 nan 8.150 nan 0.000 0.444 120 F N 0.852 120.797 119.950 -0.009 0.000 2.102 120 F HA -0.152 4.378 4.527 0.004 0.000 0.298 120 F C 2.215 178.028 175.800 0.021 0.000 1.105 120 F CA 2.223 60.231 58.000 0.013 0.000 1.239 120 F CB -0.184 38.832 39.000 0.028 0.000 0.991 120 F HN 0.343 nan 8.300 nan 0.000 0.474 121 E N 0.471 120.809 120.200 0.229 0.000 2.106 121 E HA -0.181 4.172 4.350 0.005 0.000 0.192 121 E C 2.337 178.945 176.600 0.015 0.000 0.984 121 E CA 1.330 57.835 56.400 0.175 0.000 0.806 121 E CB -0.286 29.668 29.700 0.423 0.000 0.750 121 E HN 0.468 nan 8.360 nan 0.000 0.458 122 L N 1.270 122.409 121.223 -0.140 0.000 2.046 122 L HA -0.198 4.145 4.340 0.005 0.000 0.208 122 L C 1.658 178.473 176.870 -0.093 0.000 1.077 122 L CA 0.960 55.707 54.840 -0.155 0.000 0.747 122 L CB -0.255 41.713 42.059 -0.152 0.000 0.896 122 L HN 0.058 nan 8.230 nan 0.000 0.432 123 D N -0.162 120.183 120.400 -0.093 0.000 2.378 123 D HA -0.090 4.553 4.640 0.005 0.000 0.222 123 D C 1.681 177.898 176.300 -0.139 0.000 0.980 123 D CA 0.838 54.779 54.000 -0.099 0.000 0.907 123 D CB 0.063 40.801 40.800 -0.104 0.000 0.899 123 D HN 0.294 nan 8.370 nan 0.000 0.527 124 R N -1.031 119.376 120.500 -0.154 0.000 2.509 124 R HA 0.180 4.522 4.340 0.005 0.000 0.297 124 R C -0.181 176.090 176.300 -0.049 0.000 0.951 124 R CA 0.049 56.066 56.100 -0.139 0.000 1.103 124 R CB 1.141 31.293 30.300 -0.245 0.000 1.283 124 R HN -0.114 nan 8.270 nan 0.000 0.534 125 T N 0.852 115.398 114.554 -0.014 0.000 2.792 125 T HA 0.305 4.658 4.350 0.005 0.000 0.280 125 T C -0.538 174.167 174.700 0.008 0.000 0.990 125 T CA -0.630 61.491 62.100 0.034 0.000 0.960 125 T CB 2.198 71.147 68.868 0.135 0.000 0.939 125 T HN 0.077 nan 8.240 nan 0.000 0.439 126 R N 1.989 122.494 120.500 0.008 0.000 2.539 126 R HA 0.481 4.824 4.340 0.005 0.000 0.275 126 R C 1.537 177.845 176.300 0.013 0.000 1.077 126 R CA -0.082 56.017 56.100 -0.001 0.000 1.097 126 R CB 0.321 30.623 30.300 0.003 0.000 1.018 126 R HN 0.782 nan 8.270 nan 0.000 0.483 127 A N 3.468 126.291 122.820 0.005 0.000 1.927 127 A HA -0.252 4.070 4.320 0.005 0.000 0.220 127 A C 1.450 179.060 177.584 0.043 0.000 1.185 127 A CA 2.206 54.262 52.037 0.031 0.000 0.639 127 A CB -0.535 18.483 19.000 0.030 0.000 0.820 127 A HN 0.916 nan 8.150 nan 0.000 0.451 128 D N -1.047 119.370 120.400 0.028 0.000 2.144 128 D HA -0.073 4.570 4.640 0.005 0.000 0.200 128 D C 1.725 178.033 176.300 0.013 0.000 0.978 128 D CA 0.909 54.921 54.000 0.021 0.000 0.833 128 D CB -0.221 40.588 40.800 0.016 0.000 0.961 128 D HN 0.331 nan 8.370 nan 0.000 0.470 129 L N 0.593 121.824 121.223 0.013 0.000 2.265 129 L HA -0.013 4.330 4.340 0.005 0.000 0.215 129 L C 0.261 177.130 176.870 -0.001 0.000 1.117 129 L CA 0.699 55.543 54.840 0.007 0.000 0.782 129 L CB -0.203 41.864 42.059 0.013 0.000 0.914 129 L HN -0.031 nan 8.230 nan 0.000 0.441 130 I N 0.872 121.449 120.570 0.012 0.000 2.769 130 I HA -0.083 4.089 4.170 0.005 0.000 0.285 130 I C 0.874 176.950 176.117 -0.069 0.000 1.173 130 I CA 0.665 61.956 61.300 -0.015 0.000 1.389 130 I CB -0.913 37.105 38.000 0.029 0.000 1.404 130 I HN 0.190 nan 8.210 nan 0.000 0.544 131 S N 4.769 120.402 115.700 -0.111 0.000 2.632 131 S HA 0.160 4.632 4.470 0.005 0.000 0.271 131 S C 1.230 175.731 174.600 -0.165 0.000 1.260 131 S CA -0.458 57.673 58.200 -0.116 0.000 1.010 131 S CB 1.116 64.250 63.200 -0.110 0.000 0.965 131 S HN 0.591 nan 8.310 nan 0.000 0.534 132 E N 1.603 121.724 120.200 -0.132 0.000 2.118 132 E HA -0.150 4.202 4.350 0.005 0.000 0.195 132 E C 1.299 177.793 176.600 -0.176 0.000 0.992 132 E CA 1.662 57.975 56.400 -0.146 0.000 0.804 132 E CB -0.053 29.589 29.700 -0.097 0.000 0.741 132 E HN 0.778 nan 8.360 nan 0.000 0.458 133 D N -0.407 119.897 120.400 -0.160 0.000 2.097 133 D HA -0.122 4.521 4.640 0.005 0.000 0.197 133 D C 1.747 177.901 176.300 -0.245 0.000 0.984 133 D CA 1.000 54.901 54.000 -0.165 0.000 0.826 133 D CB 0.126 40.850 40.800 -0.128 0.000 0.973 133 D HN 0.014 nan 8.370 nan 0.000 0.460 134 V N 0.455 120.184 119.914 -0.308 0.000 2.427 134 V HA -0.201 3.922 4.120 0.005 0.000 0.248 134 V C 2.549 178.222 176.094 -0.702 0.000 1.051 134 V CA 1.837 63.826 62.300 -0.518 0.000 1.048 134 V CB -0.746 30.785 31.823 -0.486 0.000 0.666 134 V HN 0.338 nan 8.190 nan 0.000 0.456 135 Q N 0.219 119.709 119.800 -0.518 0.000 2.079 135 Q HA -0.208 4.134 4.340 0.005 0.000 0.200 135 Q C 2.500 178.250 176.000 -0.417 0.000 0.974 135 Q CA 1.633 57.067 55.803 -0.615 0.000 0.840 135 Q CB -0.023 28.340 28.738 -0.626 0.000 0.898 135 Q HN 0.572 nan 8.270 nan 0.000 0.430 136 R N -0.224 120.102 120.500 -0.290 0.000 2.096 136 R HA -0.086 4.256 4.340 0.005 0.000 0.235 136 R C 2.445 178.670 176.300 -0.125 0.000 1.127 136 R CA 1.395 57.390 56.100 -0.175 0.000 0.968 136 R CB -0.164 30.054 30.300 -0.135 0.000 0.861 136 R HN 0.244 nan 8.270 nan 0.000 0.440 137 R N -0.164 120.227 120.500 -0.182 0.000 2.073 137 R HA -0.095 4.248 4.340 0.005 0.000 0.234 137 R C 2.117 178.445 176.300 0.047 0.000 1.134 137 R CA 1.346 57.377 56.100 -0.115 0.000 0.952 137 R CB -0.338 29.834 30.300 -0.214 0.000 0.850 137 R HN 0.122 nan 8.270 nan 0.000 0.433 138 F N 0.663 120.610 119.950 -0.005 0.000 2.095 138 F HA -0.178 4.352 4.527 0.004 0.000 0.298 138 F C 2.450 178.338 175.800 0.147 0.000 1.104 138 F CA 0.674 58.733 58.000 0.099 0.000 1.232 138 F CB -1.048 38.047 39.000 0.159 0.000 0.987 138 F HN -0.224 nan 8.300 nan 0.000 0.475 139 V N -0.129 119.943 119.914 0.264 0.000 2.295 139 V HA -0.273 3.850 4.120 0.005 0.000 0.246 139 V C 2.477 178.637 176.094 0.110 0.000 1.049 139 V CA 1.725 64.107 62.300 0.136 0.000 1.024 139 V CB -0.692 31.094 31.823 -0.062 0.000 0.648 139 V HN 0.286 nan 8.190 nan 0.000 0.447 140 Q N -0.124 119.716 119.800 0.067 0.000 2.124 140 Q HA -0.219 4.123 4.340 0.005 0.000 0.202 140 Q C 2.189 178.238 176.000 0.081 0.000 0.977 140 Q CA 1.608 57.442 55.803 0.052 0.000 0.850 140 Q CB -0.340 28.411 28.738 0.021 0.000 0.901 140 Q HN 0.717 nan 8.270 nan 0.000 0.429 141 E N -0.062 120.212 120.200 0.122 0.000 2.106 141 E HA -0.094 4.259 4.350 0.005 0.000 0.192 141 E C 2.159 178.836 176.600 0.129 0.000 0.984 141 E CA 0.863 57.339 56.400 0.127 0.000 0.806 141 E CB 0.154 29.956 29.700 0.171 0.000 0.750 141 E HN 0.072 nan 8.360 nan 0.000 0.458 142 V N 0.836 120.856 119.914 0.177 0.000 2.358 142 V HA -0.205 3.918 4.120 0.005 0.000 0.246 142 V C 2.310 178.476 176.094 0.120 0.000 1.047 142 V CA 1.187 63.591 62.300 0.173 0.000 1.035 142 V CB -0.186 31.816 31.823 0.299 0.000 0.658 142 V HN 0.124 nan 8.190 nan 0.000 0.452 143 V N -0.309 119.675 119.914 0.118 0.000 2.407 143 V HA -0.266 3.857 4.120 0.005 0.000 0.248 143 V C 2.516 178.631 176.094 0.034 0.000 1.055 143 V CA 1.981 64.319 62.300 0.063 0.000 1.049 143 V CB -0.645 31.207 31.823 0.048 0.000 0.662 143 V HN 0.531 nan 8.190 nan 0.000 0.455 144 Q N 0.846 120.671 119.800 0.042 0.000 2.084 144 Q HA -0.190 4.153 4.340 0.005 0.000 0.202 144 Q C 2.412 178.425 176.000 0.022 0.000 0.978 144 Q CA 2.287 58.107 55.803 0.028 0.000 0.844 144 Q CB -0.312 28.446 28.738 0.034 0.000 0.898 144 Q HN 0.787 nan 8.270 nan 0.000 0.426 145 S N -0.358 115.360 115.700 0.030 0.000 2.555 145 S HA -0.039 4.434 4.470 0.005 0.000 0.230 145 S C 1.353 175.955 174.600 0.003 0.000 0.978 145 S CA 0.416 58.629 58.200 0.020 0.000 0.934 145 S CB 0.116 63.335 63.200 0.031 0.000 0.766 145 S HN 0.276 nan 8.310 nan 0.000 0.533 146 Q N 0.192 119.988 119.800 -0.006 0.000 2.352 146 Q HA 0.238 4.580 4.340 0.005 0.000 0.212 146 Q C 1.688 177.667 176.000 -0.035 0.000 0.888 146 Q CA 0.152 55.937 55.803 -0.030 0.000 0.934 146 Q CB -0.301 28.406 28.738 -0.051 0.000 1.093 146 Q HN 0.497 nan 8.270 nan 0.000 0.523 147 Q N 0.631 120.418 119.800 -0.022 0.000 2.112 147 Q HA -0.119 4.224 4.340 0.005 0.000 0.206 147 Q C 2.212 178.195 176.000 -0.027 0.000 0.987 147 Q CA 1.256 57.046 55.803 -0.022 0.000 0.858 147 Q CB -0.547 28.185 28.738 -0.010 0.000 0.905 147 Q HN 0.210 nan 8.270 nan 0.000 0.420 148 V N 1.048 120.949 119.914 -0.023 0.000 2.261 148 V HA -0.272 3.850 4.120 0.005 0.000 0.246 148 V C 2.406 178.473 176.094 -0.044 0.000 1.047 148 V CA 1.899 64.184 62.300 -0.025 0.000 1.015 148 V CB -1.162 30.652 31.823 -0.015 0.000 0.642 148 V HN 0.373 nan 8.190 nan 0.000 0.446 149 A N -0.290 122.497 122.820 -0.054 0.000 1.877 149 A HA -0.170 4.153 4.320 0.005 0.000 0.216 149 A C 2.373 179.875 177.584 -0.136 0.000 1.186 149 A CA 2.176 54.160 52.037 -0.089 0.000 0.620 149 A CB -0.780 18.175 19.000 -0.074 0.000 0.822 149 A HN 0.333 nan 8.150 nan 0.000 0.443 150 V N -0.016 119.834 119.914 -0.108 0.000 2.407 150 V HA -0.172 3.951 4.120 0.005 0.000 0.248 150 V C 2.787 178.825 176.094 -0.092 0.000 1.055 150 V CA 1.880 64.113 62.300 -0.111 0.000 1.049 150 V CB -1.445 30.328 31.823 -0.083 0.000 0.662 150 V HN 0.629 nan 8.190 nan 0.000 0.455 151 G N -0.277 108.484 108.800 -0.064 0.000 2.418 151 G HA2 -0.234 3.729 3.960 0.005 0.000 0.217 151 G HA3 -0.234 3.729 3.960 0.005 0.000 0.217 151 G C 1.770 176.643 174.900 -0.046 0.000 1.158 151 G CA 0.615 45.693 45.100 -0.037 0.000 0.771 151 G HN 0.424 nan 8.290 nan 0.000 0.545 152 R N -0.129 120.324 120.500 -0.078 0.000 2.092 152 R HA -0.015 4.328 4.340 0.005 0.000 0.231 152 R C 2.817 179.024 176.300 -0.156 0.000 1.119 152 R CA 1.290 57.339 56.100 -0.085 0.000 0.970 152 R CB -0.214 30.035 30.300 -0.084 0.000 0.864 152 R HN 0.453 nan 8.270 nan 0.000 0.440 153 Q N 0.316 119.939 119.800 -0.296 0.000 2.119 153 Q HA -0.078 4.265 4.340 0.005 0.000 0.201 153 Q C 2.148 178.111 176.000 -0.061 0.000 0.972 153 Q CA 1.026 56.571 55.803 -0.431 0.000 0.847 153 Q CB 0.023 28.429 28.738 -0.554 0.000 0.903 153 Q HN 0.326 nan 8.270 nan 0.000 0.433 154 L N 0.562 121.774 121.223 -0.019 0.000 2.056 154 L HA -0.196 4.147 4.340 0.005 0.000 0.207 154 L C 2.522 179.463 176.870 0.119 0.000 1.078 154 L CA 1.181 56.065 54.840 0.074 0.000 0.749 154 L CB -0.326 41.769 42.059 0.059 0.000 0.901 154 L HN 0.329 nan 8.230 nan 0.000 0.433 155 E N 0.425 120.666 120.200 0.068 0.000 2.058 155 E HA -0.318 4.035 4.350 0.005 0.000 0.194 155 E C 1.729 178.384 176.600 0.091 0.000 0.997 155 E CA 1.967 58.410 56.400 0.072 0.000 0.801 155 E CB 0.002 29.728 29.700 0.044 0.000 0.746 155 E HN 0.435 nan 8.360 nan 0.000 0.450 156 D N -0.789 119.684 120.400 0.122 0.000 2.117 156 D HA -0.198 4.445 4.640 0.005 0.000 0.197 156 D C 1.796 178.179 176.300 0.139 0.000 0.987 156 D CA 1.203 55.322 54.000 0.197 0.000 0.829 156 D CB -0.265 40.780 40.800 0.409 0.000 0.961 156 D HN 0.266 nan 8.370 nan 0.000 0.460 157 F N 1.097 121.034 119.950 -0.021 0.000 2.102 157 F HA -0.084 4.446 4.527 0.005 0.000 0.298 157 F C 2.300 177.927 175.800 -0.288 0.000 1.105 157 F CA 1.441 59.249 58.000 -0.321 0.000 1.239 157 F CB -0.076 38.728 39.000 -0.327 0.000 0.991 157 F HN -0.150 nan 8.300 nan 0.000 0.474 158 R N -0.276 120.248 120.500 0.040 0.000 2.091 158 R HA -0.142 4.201 4.340 0.005 0.000 0.238 158 R C 2.381 178.626 176.300 -0.091 0.000 1.136 158 R CA 1.624 57.726 56.100 0.004 0.000 0.959 158 R CB -0.771 29.596 30.300 0.112 0.000 0.856 158 R HN 0.264 nan 8.270 nan 0.000 0.437 159 S N 0.692 116.353 115.700 -0.066 0.000 2.355 159 S HA -0.059 4.413 4.470 0.005 0.000 0.222 159 S C 1.743 176.269 174.600 -0.123 0.000 1.031 159 S CA 0.981 59.145 58.200 -0.060 0.000 0.993 159 S CB 0.020 63.213 63.200 -0.012 0.000 0.859 159 S HN 0.206 nan 8.310 nan 0.000 0.453 160 K N 1.319 121.603 120.400 -0.193 0.000 2.147 160 K HA -0.016 4.307 4.320 0.005 0.000 0.205 160 K C 2.168 178.567 176.600 -0.335 0.000 1.049 160 K CA 0.776 56.919 56.287 -0.241 0.000 0.936 160 K CB -0.323 32.014 32.500 -0.273 0.000 0.722 160 K HN 0.292 nan 8.250 nan 0.000 0.446 161 R N 1.120 121.326 120.500 -0.490 0.000 2.096 161 R HA -0.038 4.305 4.340 0.005 0.000 0.235 161 R C 2.328 178.504 176.300 -0.207 0.000 1.127 161 R CA 0.867 56.698 56.100 -0.448 0.000 0.968 161 R CB -0.190 29.790 30.300 -0.533 0.000 0.861 161 R HN 0.097 nan 8.270 nan 0.000 0.440 162 L N 0.026 121.163 121.223 -0.144 0.000 2.191 162 L HA -0.129 4.214 4.340 0.005 0.000 0.212 162 L C 2.165 178.993 176.870 -0.069 0.000 1.103 162 L CA 1.115 55.912 54.840 -0.072 0.000 0.769 162 L CB -0.145 41.888 42.059 -0.044 0.000 0.908 162 L HN 0.287 nan 8.230 nan 0.000 0.438 163 M N -0.866 118.679 119.600 -0.092 0.000 2.495 163 M HA 0.191 4.674 4.480 0.005 0.000 0.237 163 M C 1.202 177.452 176.300 -0.083 0.000 1.131 163 M CA 0.573 55.828 55.300 -0.074 0.000 1.032 163 M CB 0.366 32.925 32.600 -0.070 0.000 1.513 163 M HN 0.350 nan 8.290 nan 0.000 0.488 164 G N 1.387 110.123 108.800 -0.107 0.000 2.176 164 G HA2 -0.263 3.700 3.960 0.005 0.000 0.252 164 G HA3 -0.263 3.700 3.960 0.005 0.000 0.252 164 G C 0.340 175.165 174.900 -0.124 0.000 1.024 164 G CA 0.062 45.100 45.100 -0.103 0.000 0.755 164 G HN 0.512 nan 8.290 nan 0.000 0.507 165 M N 1.259 120.763 119.600 -0.161 0.000 2.637 165 M HA 0.223 4.705 4.480 0.005 0.000 0.286 165 M C 0.827 177.008 176.300 -0.199 0.000 1.246 165 M CA 0.830 56.042 55.300 -0.146 0.000 0.978 165 M CB 0.507 33.043 32.600 -0.106 0.000 1.417 165 M HN 0.408 nan 8.290 nan 0.000 0.487 166 T N -1.644 112.742 114.554 -0.279 0.000 2.863 166 T HA 0.647 5.000 4.350 0.005 0.000 0.285 166 T C -2.717 171.887 174.700 -0.160 0.000 1.009 166 T CA -1.802 60.098 62.100 -0.335 0.000 0.989 166 T CB 1.794 70.150 68.868 -0.854 0.000 1.004 166 T HN -0.040 nan 8.240 nan 0.000 0.455 167 P HA 0.122 nan 4.420 nan 0.000 0.272 167 P C -0.444 176.854 177.300 -0.003 0.000 1.223 167 P CA -0.143 62.845 63.100 -0.187 0.000 0.784 167 P CB 0.211 31.787 31.700 -0.207 0.000 0.923 168 W N -1.134 120.166 121.300 -0.001 0.000 4.141 168 W HA -0.189 4.473 4.660 0.004 0.000 0.336 168 W C 1.367 177.899 176.519 0.021 0.000 1.258 168 W CA 0.671 58.016 57.345 -0.001 0.000 0.747 168 W CB -2.334 27.131 29.460 0.008 0.000 2.338 168 W HN 0.409 nan 8.180 nan 0.000 1.410 169 E N 0.900 121.191 120.200 0.151 0.000 2.153 169 E HA -0.247 4.106 4.350 0.005 0.000 0.194 169 E C 2.132 178.811 176.600 0.130 0.000 0.988 169 E CA 2.120 58.594 56.400 0.123 0.000 0.811 169 E CB -0.327 29.396 29.700 0.039 0.000 0.746 169 E HN 0.608 nan 8.360 nan 0.000 0.466 170 Q N -0.028 119.847 119.800 0.124 0.000 2.084 170 Q HA -0.226 4.117 4.340 0.005 0.000 0.202 170 Q C 1.549 177.642 176.000 0.156 0.000 0.978 170 Q CA 1.772 57.650 55.803 0.125 0.000 0.844 170 Q CB -0.009 28.795 28.738 0.110 0.000 0.898 170 Q HN 0.172 nan 8.270 nan 0.000 0.426 171 E N 0.313 120.631 120.200 0.197 0.000 2.072 171 E HA -0.147 4.205 4.350 0.005 0.000 0.191 171 E C 1.843 178.517 176.600 0.124 0.000 0.985 171 E CA 0.797 57.290 56.400 0.156 0.000 0.801 171 E CB -0.158 29.621 29.700 0.132 0.000 0.750 171 E HN 0.239 nan 8.360 nan 0.000 0.452 172 L N 0.315 121.604 121.223 0.110 0.000 2.083 172 L HA -0.076 4.267 4.340 0.005 0.000 0.209 172 L C 2.107 179.078 176.870 0.167 0.000 1.083 172 L CA 1.792 56.670 54.840 0.063 0.000 0.752 172 L CB -1.206 40.892 42.059 0.065 0.000 0.899 172 L HN 0.120 nan 8.230 nan 0.000 0.433 173 A N -1.266 121.651 122.820 0.161 0.000 1.873 173 A HA -0.242 4.081 4.320 0.005 0.000 0.215 173 A C 2.219 179.907 177.584 0.173 0.000 1.186 173 A CA 1.465 53.595 52.037 0.155 0.000 0.616 173 A CB -0.474 18.599 19.000 0.122 0.000 0.823 173 A HN 0.504 nan 8.150 nan 0.000 0.442 174 Q N -0.538 119.375 119.800 0.189 0.000 2.170 174 Q HA -0.069 4.274 4.340 0.005 0.000 0.203 174 Q C 1.978 178.194 176.000 0.360 0.000 0.976 174 Q CA 1.223 57.176 55.803 0.250 0.000 0.858 174 Q CB -0.309 28.566 28.738 0.229 0.000 0.907 174 Q HN 0.668 nan 8.270 nan 0.000 0.433 175 L N 0.585 122.002 121.223 0.323 0.000 2.141 175 L HA -0.184 4.158 4.340 0.005 0.000 0.209 175 L C 2.005 179.122 176.870 0.412 0.000 1.094 175 L CA 0.978 56.076 54.840 0.431 0.000 0.763 175 L CB -0.252 42.044 42.059 0.395 0.000 0.908 175 L HN 0.260 nan 8.230 nan 0.000 0.437 176 E N 0.145 120.506 120.200 0.268 0.000 2.160 176 E HA -0.227 4.126 4.350 0.005 0.000 0.195 176 E C 1.999 178.619 176.600 0.033 0.000 0.991 176 E CA 1.145 57.631 56.400 0.142 0.000 0.810 176 E CB -0.131 29.636 29.700 0.113 0.000 0.742 176 E HN 0.516 nan 8.360 nan 0.000 0.466 177 A N -0.451 122.376 122.820 0.013 0.000 2.238 177 A HA -0.024 4.299 4.320 0.005 0.000 0.208 177 A C 0.687 177.944 177.584 -0.544 0.000 1.177 177 A CA 0.033 51.912 52.037 -0.265 0.000 0.804 177 A CB -0.335 18.471 19.000 -0.324 0.000 0.823 177 A HN 0.307 nan 8.150 nan 0.000 0.482 178 W N -1.702 119.635 121.300 0.061 0.000 2.653 178 W HA 0.279 4.941 4.660 0.003 0.000 0.391 178 W C 1.177 177.698 176.519 0.004 0.000 0.962 178 W CA -0.268 57.126 57.345 0.082 0.000 1.900 178 W CB -0.008 29.553 29.460 0.169 0.000 1.176 178 W HN 0.001 nan 8.180 nan 0.000 0.582 179 V N 1.137 120.946 119.914 -0.175 0.000 2.324 179 V HA -0.167 3.956 4.120 0.005 0.000 0.250 179 V C 1.960 177.910 176.094 -0.240 0.000 1.060 179 V CA 2.168 64.073 62.300 -0.658 0.000 1.042 179 V CB -1.372 30.118 31.823 -0.555 0.000 0.650 179 V HN 0.417 nan 8.190 nan 0.000 0.450 180 G N -0.189 108.553 108.800 -0.097 0.000 2.633 180 G HA2 -0.341 3.622 3.960 0.005 0.000 0.263 180 G HA3 -0.341 3.622 3.960 0.005 0.000 0.263 180 G C 0.452 175.334 174.900 -0.029 0.000 1.310 180 G CA 0.643 45.733 45.100 -0.016 0.000 0.914 180 G HN 0.385 nan 8.290 nan 0.000 0.569 181 R N -0.189 120.315 120.500 0.008 0.000 2.308 181 R HA 0.211 4.554 4.340 0.005 0.000 0.202 181 R C -0.016 176.297 176.300 0.022 0.000 0.898 181 R CA 0.358 56.460 56.100 0.004 0.000 1.046 181 R CB 0.447 30.750 30.300 0.006 0.000 1.026 181 R HN 0.448 nan 8.270 nan 0.000 0.512 182 D N 0.482 120.912 120.400 0.049 0.000 2.441 182 D HA 0.099 4.742 4.640 0.005 0.000 0.231 182 D C 0.670 177.028 176.300 0.096 0.000 1.073 182 D CA -0.401 53.636 54.000 0.061 0.000 0.850 182 D CB 1.357 42.195 40.800 0.063 0.000 1.062 182 D HN -0.265 nan 8.370 nan 0.000 0.524 183 R N 3.417 123.967 120.500 0.083 0.000 2.081 183 R HA -0.032 4.311 4.340 0.005 0.000 0.235 183 R C 1.762 178.137 176.300 0.125 0.000 1.131 183 R CA 1.980 58.153 56.100 0.121 0.000 0.960 183 R CB -0.513 29.834 30.300 0.078 0.000 0.856 183 R HN 0.477 nan 8.270 nan 0.000 0.436 184 A N -0.404 122.459 122.820 0.073 0.000 1.902 184 A HA -0.172 4.150 4.320 0.005 0.000 0.217 184 A C 2.167 179.778 177.584 0.045 0.000 1.181 184 A CA 2.012 54.075 52.037 0.043 0.000 0.623 184 A CB -0.874 18.139 19.000 0.023 0.000 0.818 184 A HN 0.562 nan 8.150 nan 0.000 0.443 185 S N -1.813 113.929 115.700 0.072 0.000 2.387 185 S HA -0.197 4.276 4.470 0.005 0.000 0.226 185 S C 1.945 176.610 174.600 0.108 0.000 1.026 185 S CA 1.259 59.500 58.200 0.069 0.000 0.972 185 S CB -0.821 62.428 63.200 0.082 0.000 0.814 185 S HN 0.656 nan 8.310 nan 0.000 0.477 186 Y N 2.129 122.454 120.300 0.041 0.000 2.200 186 Y HA -0.030 4.523 4.550 0.004 0.000 0.290 186 Y C 2.394 178.319 175.900 0.042 0.000 1.137 186 Y CA 1.741 59.878 58.100 0.061 0.000 1.163 186 Y CB -0.226 38.276 38.460 0.070 0.000 0.988 186 Y HN 0.286 nan 8.280 nan 0.000 0.518 187 E N 0.257 120.407 120.200 -0.084 0.000 2.118 187 E HA -0.245 4.108 4.350 0.005 0.000 0.195 187 E C 2.292 178.796 176.600 -0.159 0.000 0.992 187 E CA 0.916 57.215 56.400 -0.169 0.000 0.804 187 E CB -0.263 29.407 29.700 -0.052 0.000 0.741 187 E HN 0.617 nan 8.360 nan 0.000 0.458 188 A N 1.354 124.117 122.820 -0.095 0.000 1.902 188 A HA -0.181 4.142 4.320 0.005 0.000 0.217 188 A C 2.045 179.574 177.584 -0.091 0.000 1.181 188 A CA 1.181 53.173 52.037 -0.076 0.000 0.623 188 A CB -0.318 18.649 19.000 -0.053 0.000 0.818 188 A HN 0.073 nan 8.150 nan 0.000 0.443 189 R N -0.344 120.078 120.500 -0.130 0.000 2.096 189 R HA -0.126 4.217 4.340 0.005 0.000 0.235 189 R C 2.119 178.344 176.300 -0.125 0.000 1.127 189 R CA 1.550 57.573 56.100 -0.127 0.000 0.968 189 R CB -0.297 29.940 30.300 -0.106 0.000 0.861 189 R HN 0.690 nan 8.270 nan 0.000 0.440 190 E N 0.283 120.328 120.200 -0.257 0.000 2.051 190 E HA -0.189 4.164 4.350 0.005 0.000 0.192 190 E C 2.099 178.636 176.600 -0.106 0.000 0.991 190 E CA 1.071 57.346 56.400 -0.209 0.000 0.799 190 E CB -0.049 29.478 29.700 -0.289 0.000 0.748 190 E HN 0.302 nan 8.360 nan 0.000 0.449 191 R N 0.012 120.457 120.500 -0.092 0.000 2.120 191 R HA -0.132 4.211 4.340 0.005 0.000 0.234 191 R C 2.519 178.795 176.300 -0.041 0.000 1.123 191 R CA 1.131 57.194 56.100 -0.061 0.000 0.975 191 R CB -0.445 29.823 30.300 -0.055 0.000 0.866 191 R HN 0.361 nan 8.270 nan 0.000 0.446 192 H N 0.658 119.661 119.070 -0.112 0.000 2.321 192 H HA -0.072 4.486 4.556 0.004 0.000 0.300 192 H C 1.949 177.207 175.328 -0.117 0.000 1.087 192 H CA 1.733 57.718 56.048 -0.105 0.000 1.319 192 H CB 0.250 29.947 29.762 -0.109 0.000 1.379 192 H HN -0.021 nan 8.280 nan 0.000 0.501 193 V N 1.398 121.263 119.914 -0.082 0.000 2.295 193 V HA -0.258 3.865 4.120 0.005 0.000 0.246 193 V C 3.077 179.022 176.094 -0.248 0.000 1.049 193 V CA 1.594 63.795 62.300 -0.165 0.000 1.024 193 V CB -1.195 30.573 31.823 -0.090 0.000 0.648 193 V HN 0.584 nan 8.190 nan 0.000 0.447 194 A N -0.433 122.280 122.820 -0.178 0.000 1.940 194 A HA -0.279 4.043 4.320 0.005 0.000 0.219 194 A C 2.149 179.624 177.584 -0.180 0.000 1.176 194 A CA 2.058 53.995 52.037 -0.167 0.000 0.631 194 A CB -0.509 18.440 19.000 -0.085 0.000 0.814 194 A HN 0.647 nan 8.150 nan 0.000 0.446 195 E N -0.924 119.167 120.200 -0.181 0.000 2.085 195 E HA -0.228 4.125 4.350 0.005 0.000 0.194 195 E C 2.307 178.789 176.600 -0.197 0.000 0.994 195 E CA 1.335 57.635 56.400 -0.167 0.000 0.801 195 E CB -0.177 29.417 29.700 -0.176 0.000 0.743 195 E HN 0.642 nan 8.360 nan 0.000 0.453 196 R N 0.875 121.203 120.500 -0.286 0.000 2.092 196 R HA -0.113 4.230 4.340 0.005 0.000 0.231 196 R C 2.269 178.387 176.300 -0.305 0.000 1.119 196 R CA 0.948 56.885 56.100 -0.271 0.000 0.970 196 R CB -0.093 30.017 30.300 -0.316 0.000 0.864 196 R HN 0.159 nan 8.270 nan 0.000 0.440 197 L N 0.536 121.476 121.223 -0.473 0.000 2.093 197 L HA -0.153 4.189 4.340 0.005 0.000 0.208 197 L C 2.431 179.196 176.870 -0.175 0.000 1.085 197 L CA 0.529 54.997 54.840 -0.620 0.000 0.755 197 L CB -0.581 40.992 42.059 -0.811 0.000 0.904 197 L HN 0.271 nan 8.230 nan 0.000 0.435 198 L N 0.079 121.234 121.223 -0.114 0.000 2.056 198 L HA -0.205 4.138 4.340 0.005 0.000 0.207 198 L C 2.529 179.415 176.870 0.026 0.000 1.078 198 L CA 1.641 56.474 54.840 -0.011 0.000 0.749 198 L CB -0.480 41.570 42.059 -0.015 0.000 0.901 198 L HN 0.187 nan 8.230 nan 0.000 0.433 199 M N -1.754 117.846 119.600 0.001 0.000 2.117 199 M HA -0.263 4.220 4.480 0.005 0.000 0.262 199 M C 2.401 178.748 176.300 0.080 0.000 1.065 199 M CA 1.874 57.190 55.300 0.026 0.000 1.114 199 M CB -0.550 32.051 32.600 0.001 0.000 1.361 199 M HN 0.451 nan 8.290 nan 0.000 0.408 200 H N 0.086 119.179 119.070 0.038 0.000 2.389 200 H HA -0.148 4.410 4.556 0.004 0.000 0.299 200 H C 1.974 177.393 175.328 0.151 0.000 1.081 200 H CA 1.815 57.949 56.048 0.144 0.000 1.345 200 H CB -0.119 29.833 29.762 0.318 0.000 1.393 200 H HN 0.424 nan 8.280 nan 0.000 0.520 201 L N 1.602 122.985 121.223 0.266 0.000 2.093 201 L HA -0.104 4.238 4.340 0.005 0.000 0.208 201 L C 2.487 179.403 176.870 0.077 0.000 1.085 201 L CA 1.910 56.866 54.840 0.193 0.000 0.755 201 L CB -0.770 41.399 42.059 0.183 0.000 0.904 201 L HN 0.300 nan 8.230 nan 0.000 0.435 202 E N -0.609 119.628 120.200 0.060 0.000 2.106 202 E HA -0.238 4.115 4.350 0.005 0.000 0.192 202 E C 1.932 178.545 176.600 0.022 0.000 0.984 202 E CA 1.326 57.750 56.400 0.039 0.000 0.806 202 E CB -0.037 29.685 29.700 0.036 0.000 0.750 202 E HN 0.648 nan 8.360 nan 0.000 0.458 203 E N -0.306 119.888 120.200 -0.010 0.000 2.077 203 E HA -0.147 4.205 4.350 0.005 0.000 0.193 203 E C 1.325 177.918 176.600 -0.012 0.000 0.989 203 E CA 0.853 57.238 56.400 -0.025 0.000 0.800 203 E CB 0.041 29.683 29.700 -0.097 0.000 0.746 203 E HN 0.308 nan 8.360 nan 0.000 0.452 204 M N 1.053 120.588 119.600 -0.108 0.000 2.571 204 M HA 0.036 4.519 4.480 0.005 0.000 0.235 204 M C 1.542 177.681 176.300 -0.269 0.000 1.216 204 M CA 0.439 55.599 55.300 -0.233 0.000 0.979 204 M CB 0.009 32.492 32.600 -0.194 0.000 1.616 204 M HN 0.139 nan 8.290 nan 0.000 0.469 205 Q N 1.266 121.024 119.800 -0.069 0.000 2.133 205 Q HA -0.235 4.108 4.340 0.005 0.000 0.208 205 Q C 1.883 177.863 176.000 -0.035 0.000 0.991 205 Q CA 2.242 58.038 55.803 -0.012 0.000 0.867 205 Q CB -0.143 28.630 28.738 0.058 0.000 0.911 205 Q HN 0.677 nan 8.270 nan 0.000 0.417 206 H N -1.005 118.067 119.070 0.002 0.000 2.489 206 H HA -0.073 4.486 4.556 0.004 0.000 0.295 206 H C 1.812 177.140 175.328 0.000 0.000 1.082 206 H CA 1.649 57.697 56.048 -0.001 0.000 1.295 206 H CB -0.917 28.841 29.762 -0.006 0.000 1.380 206 H HN 0.433 nan 8.280 nan 0.000 0.548 207 T N -1.074 113.260 114.554 -0.366 0.000 3.085 207 T HA 0.083 4.435 4.350 0.005 0.000 0.263 207 T C 2.141 176.788 174.700 -0.088 0.000 1.127 207 T CA 0.446 62.426 62.100 -0.200 0.000 1.103 207 T CB -0.500 68.223 68.868 -0.241 0.000 0.921 207 T HN 0.326 nan 8.240 nan 0.000 0.510 208 I N 0.845 121.376 120.570 -0.064 0.000 2.252 208 I HA 0.042 4.215 4.170 0.005 0.000 0.245 208 I C 1.356 177.465 176.117 -0.013 0.000 1.102 208 I CA 0.617 61.904 61.300 -0.021 0.000 1.385 208 I CB -0.064 37.936 38.000 0.001 0.000 1.064 208 I HN 0.341 nan 8.210 nan 0.000 0.414 209 S N -1.835 113.863 115.700 -0.004 0.000 2.565 209 S HA 0.111 4.584 4.470 0.005 0.000 0.274 209 S C 0.327 174.938 174.600 0.019 0.000 1.144 209 S CA -0.179 58.023 58.200 0.003 0.000 0.849 209 S CB 1.408 64.609 63.200 0.002 0.000 1.103 209 S HN 0.125 nan 8.310 nan 0.000 0.455 210 T N 0.919 115.482 114.554 0.015 0.000 3.023 210 T HA 0.059 4.411 4.350 0.005 0.000 0.266 210 T C 0.337 175.047 174.700 0.016 0.000 1.093 210 T CA 1.273 63.387 62.100 0.022 0.000 1.129 210 T CB -0.533 68.342 68.868 0.012 0.000 0.899 210 T HN 0.552 nan 8.240 nan 0.000 0.491 211 D N 1.346 121.751 120.400 0.008 0.000 2.338 211 D HA 0.091 4.734 4.640 0.005 0.000 0.255 211 D C 1.064 177.368 176.300 0.006 0.000 1.237 211 D CA 0.074 54.075 54.000 0.002 0.000 0.883 211 D CB 0.841 41.638 40.800 -0.005 0.000 1.087 211 D HN 0.417 nan 8.370 nan 0.000 0.485 212 E N 2.516 122.721 120.200 0.007 0.000 2.153 212 E HA -0.220 4.133 4.350 0.005 0.000 0.194 212 E C 1.368 177.969 176.600 0.002 0.000 0.988 212 E CA 0.802 57.208 56.400 0.010 0.000 0.811 212 E CB 0.214 29.918 29.700 0.007 0.000 0.746 212 E HN 0.682 nan 8.360 nan 0.000 0.466 213 E N 1.377 121.572 120.200 -0.007 0.000 2.072 213 E HA -0.236 4.117 4.350 0.005 0.000 0.191 213 E C 2.067 178.655 176.600 -0.020 0.000 0.985 213 E CA 1.077 57.467 56.400 -0.017 0.000 0.801 213 E CB 0.098 29.783 29.700 -0.025 0.000 0.750 213 E HN 0.041 nan 8.360 nan 0.000 0.452 214 K N 0.411 120.802 120.400 -0.016 0.000 2.001 214 K HA -0.130 4.192 4.320 0.005 0.000 0.208 214 K C 2.357 178.954 176.600 -0.004 0.000 1.048 214 K CA 1.701 57.978 56.287 -0.015 0.000 0.932 214 K CB -0.169 32.324 32.500 -0.011 0.000 0.715 214 K HN 0.160 nan 8.250 nan 0.000 0.437 215 S N 0.335 116.039 115.700 0.006 0.000 2.382 215 S HA -0.101 4.372 4.470 0.005 0.000 0.228 215 S C 2.186 176.797 174.600 0.019 0.000 1.027 215 S CA 0.932 59.142 58.200 0.016 0.000 0.991 215 S CB -0.360 62.855 63.200 0.025 0.000 0.823 215 S HN 0.400 nan 8.310 nan 0.000 0.469 216 A N 2.083 124.911 122.820 0.012 0.000 1.898 216 A HA 0.367 4.690 4.320 0.005 0.000 0.216 216 A C 2.542 180.131 177.584 0.008 0.000 1.181 216 A CA 1.594 53.638 52.037 0.012 0.000 0.620 216 A CB -1.438 17.564 19.000 0.005 0.000 0.819 216 A HN 0.861 nan 8.150 nan 0.000 0.442 217 A N -0.557 122.257 122.820 -0.009 0.000 1.933 217 A HA 0.014 4.337 4.320 0.005 0.000 0.218 217 A C 2.220 179.803 177.584 -0.001 0.000 1.175 217 A CA 1.769 53.789 52.037 -0.028 0.000 0.628 217 A CB -0.823 18.137 19.000 -0.066 0.000 0.814 217 A HN 0.357 nan 8.150 nan 0.000 0.444 218 V N -0.554 119.369 119.914 0.015 0.000 2.307 218 V HA -0.205 3.918 4.120 0.005 0.000 0.245 218 V C 2.574 178.708 176.094 0.067 0.000 1.045 218 V CA 1.901 64.226 62.300 0.042 0.000 1.024 218 V CB -0.688 31.160 31.823 0.041 0.000 0.651 218 V HN 0.364 nan 8.190 nan 0.000 0.449 219 V N 0.757 120.705 119.914 0.058 0.000 2.343 219 V HA -0.249 3.874 4.120 0.005 0.000 0.247 219 V C 2.361 178.504 176.094 0.082 0.000 1.051 219 V CA 2.170 64.511 62.300 0.068 0.000 1.036 219 V CB -0.868 30.986 31.823 0.053 0.000 0.654 219 V HN 0.567 nan 8.190 nan 0.000 0.451 220 N N 0.639 119.382 118.700 0.071 0.000 2.084 220 N HA -0.132 4.611 4.740 0.005 0.000 0.190 220 N C 1.902 177.502 175.510 0.150 0.000 1.030 220 N CA 1.765 54.866 53.050 0.085 0.000 0.849 220 N CB -0.651 37.870 38.487 0.056 0.000 1.012 220 N HN 0.487 nan 8.380 nan 0.000 0.423 221 A N 1.167 124.090 122.820 0.171 0.000 1.877 221 A HA -0.079 4.244 4.320 0.005 0.000 0.216 221 A C 2.358 180.176 177.584 0.389 0.000 1.186 221 A CA 1.062 53.288 52.037 0.313 0.000 0.620 221 A CB -0.726 18.361 19.000 0.145 0.000 0.822 221 A HN 0.232 nan 8.150 nan 0.000 0.443 222 I N -0.418 120.294 120.570 0.237 0.000 2.252 222 I HA -0.171 4.002 4.170 0.005 0.000 0.245 222 I C 2.707 178.958 176.117 0.223 0.000 1.102 222 I CA 1.010 62.448 61.300 0.231 0.000 1.385 222 I CB -0.623 37.471 38.000 0.156 0.000 1.064 222 I HN 0.400 nan 8.210 nan 0.000 0.414 223 G N 1.122 110.020 108.800 0.164 0.000 2.440 223 G HA2 -0.280 3.682 3.960 0.005 0.000 0.218 223 G HA3 -0.280 3.682 3.960 0.005 0.000 0.218 223 G C 1.650 176.623 174.900 0.121 0.000 1.154 223 G CA 0.704 45.875 45.100 0.119 0.000 0.767 223 G HN 0.243 nan 8.290 nan 0.000 0.552 224 L N -0.724 120.589 121.223 0.150 0.000 2.012 224 L HA -0.033 4.310 4.340 0.005 0.000 0.210 224 L C 2.517 179.440 176.870 0.088 0.000 1.073 224 L CA 1.862 56.756 54.840 0.090 0.000 0.748 224 L CB -0.700 41.387 42.059 0.047 0.000 0.891 224 L HN 0.333 nan 8.230 nan 0.000 0.431 225 Y N -1.387 118.952 120.300 0.066 0.000 2.263 225 Y HA -0.206 4.346 4.550 0.004 0.000 0.292 225 Y C 2.389 178.364 175.900 0.125 0.000 1.130 225 Y CA 1.574 59.724 58.100 0.083 0.000 1.179 225 Y CB -0.026 38.533 38.460 0.165 0.000 0.998 225 Y HN 0.137 nan 8.280 nan 0.000 0.532 226 M N -0.156 119.526 119.600 0.136 0.000 2.159 226 M HA -0.207 4.276 4.480 0.005 0.000 0.263 226 M C 2.304 178.583 176.300 -0.034 0.000 1.063 226 M CA 1.565 56.892 55.300 0.045 0.000 1.110 226 M CB -1.053 31.594 32.600 0.079 0.000 1.374 226 M HN 0.266 nan 8.290 nan 0.000 0.411 227 R N -0.827 119.668 120.500 -0.008 0.000 2.120 227 R HA -0.188 4.155 4.340 0.005 0.000 0.234 227 R C 2.343 178.612 176.300 -0.053 0.000 1.123 227 R CA 1.251 57.338 56.100 -0.022 0.000 0.975 227 R CB -0.377 29.926 30.300 0.005 0.000 0.866 227 R HN 0.464 nan 8.270 nan 0.000 0.446 228 H N 0.205 119.156 119.070 -0.198 0.000 2.457 228 H HA -0.058 4.501 4.556 0.004 0.000 0.294 228 H C 1.293 176.462 175.328 -0.265 0.000 1.064 228 H CA 1.116 57.012 56.048 -0.253 0.000 1.330 228 H CB 0.223 29.752 29.762 -0.388 0.000 1.395 228 H HN 0.237 nan 8.280 nan 0.000 0.541 229 L N -0.328 120.725 121.223 -0.283 0.000 2.611 229 L HA 0.151 4.494 4.340 0.005 0.000 0.229 229 L C 1.560 178.330 176.870 -0.168 0.000 1.137 229 L CA 0.551 55.244 54.840 -0.245 0.000 0.901 229 L CB 0.386 42.347 42.059 -0.163 0.000 1.098 229 L HN 0.480 nan 8.230 nan 0.000 0.456 230 G N 0.139 108.849 108.800 -0.150 0.000 2.157 230 G HA2 -0.247 3.716 3.960 0.005 0.000 0.248 230 G HA3 -0.247 3.716 3.960 0.005 0.000 0.248 230 G C 0.217 175.074 174.900 -0.072 0.000 0.979 230 G CA -0.031 45.007 45.100 -0.104 0.000 0.650 230 G HN 0.111 nan 8.290 nan 0.000 0.529 231 V N 2.243 122.118 119.914 -0.066 0.000 2.405 231 V HA 0.307 4.430 4.120 0.005 0.000 0.264 231 V C 1.261 177.333 176.094 -0.037 0.000 1.048 231 V CA -0.394 61.877 62.300 -0.049 0.000 0.966 231 V CB 0.675 32.474 31.823 -0.039 0.000 1.015 231 V HN 0.403 nan 8.190 nan 0.000 0.477 232 R N 3.347 123.826 120.500 -0.036 0.000 2.489 232 R HA 0.306 4.648 4.340 0.005 0.000 0.287 232 R C 0.380 176.666 176.300 -0.024 0.000 1.053 232 R CA -0.110 55.974 56.100 -0.027 0.000 1.036 232 R CB 0.407 30.692 30.300 -0.025 0.000 0.966 232 R HN 0.657 nan 8.270 nan 0.000 0.432 233 T N 0.000 114.547 114.554 -0.011 0.000 3.816 233 T HA 0.000 4.353 4.350 0.005 0.000 0.228 233 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 233 T CB 0.000 68.874 68.868 0.010 0.000 0.612 233 T HN 0.000 nan 8.240 nan 0.000 0.658