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 2yv8_1_A DATA FIRST_RESID 14 DATA SEQUENCE NLQNIIYNPV IPYVGTIPDQ LDPGTLIVIC GHVPSDADRF QVDLQNGSSV DATA SEQUENCE KPRADVAFHF NPRFKRAGCI VCNTLINEKW GREEITYDTP FKREKSFEIV DATA SEQUENCE IXVLKDKFQV AVNGKHTLLY GHRIGPEKID TLGIYGKVNI HSIGFSGPSS DATA SEQUENCE G 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 14 N HA 0.000 nan 4.740 nan 0.000 0.220 14 N C 0.000 175.532 175.510 0.037 0.000 1.280 14 N CA 0.000 53.071 53.050 0.035 0.000 0.885 14 N CB 0.000 38.511 38.487 0.041 0.000 1.341 15 L N 1.136 122.379 121.223 0.033 0.000 2.464 15 L HA 0.243 4.582 4.340 -0.001 0.000 0.264 15 L C 0.237 177.138 176.870 0.052 0.000 1.199 15 L CA 0.011 54.872 54.840 0.035 0.000 0.818 15 L CB 0.178 42.235 42.059 -0.003 0.000 1.102 15 L HN 0.404 nan 8.230 nan 0.000 0.473 16 Q N 0.545 120.399 119.800 0.090 0.000 2.351 16 Q HA 0.355 4.694 4.340 -0.001 0.000 0.273 16 Q C -0.455 175.635 176.000 0.151 0.000 1.077 16 Q CA -0.786 55.076 55.803 0.099 0.000 0.843 16 Q CB 1.288 30.081 28.738 0.092 0.000 1.367 16 Q HN 0.480 nan 8.270 nan 0.000 0.449 17 N N 0.440 119.201 118.700 0.101 0.000 2.740 17 N HA -0.200 4.539 4.740 -0.001 0.000 0.248 17 N C -0.958 174.626 175.510 0.124 0.000 1.062 17 N CA 0.617 53.734 53.050 0.111 0.000 0.704 17 N CB -1.443 37.105 38.487 0.102 0.000 0.968 17 N HN 0.586 nan 8.380 nan 0.000 0.547 18 I N 0.894 121.459 120.570 -0.008 0.000 2.634 18 I HA 0.128 4.297 4.170 -0.001 0.000 0.284 18 I C 1.056 177.004 176.117 -0.282 0.000 1.124 18 I CA 0.303 61.477 61.300 -0.209 0.000 1.417 18 I CB 0.488 38.252 38.000 -0.394 0.000 1.396 18 I HN 0.047 nan 8.210 nan 0.000 0.571 19 I N 6.157 126.505 120.570 -0.370 0.000 2.466 19 I HA 0.298 4.467 4.170 -0.001 0.000 0.289 19 I C -1.086 174.798 176.117 -0.388 0.000 1.026 19 I CA -0.616 60.516 61.300 -0.279 0.000 1.078 19 I CB 1.457 39.337 38.000 -0.199 0.000 1.249 19 I HN 0.351 nan 8.210 nan 0.000 0.429 20 Y N 3.897 124.167 120.300 -0.049 0.000 2.360 20 Y HA 0.262 4.811 4.550 -0.001 0.000 0.337 20 Y C 0.858 176.729 175.900 -0.050 0.000 1.039 20 Y CA -0.987 57.084 58.100 -0.048 0.000 1.109 20 Y CB 0.965 39.407 38.460 -0.029 0.000 1.201 20 Y HN 0.666 nan 8.280 nan 0.000 0.458 21 N N 1.792 120.569 118.700 0.128 0.000 2.699 21 N HA -0.150 4.589 4.740 -0.001 0.000 0.256 21 N C -2.781 172.742 175.510 0.022 0.000 0.993 21 N CA -0.087 53.003 53.050 0.066 0.000 0.759 21 N CB -0.483 38.043 38.487 0.065 0.000 0.906 21 N HN 0.354 nan 8.380 nan 0.000 0.541 22 P HA 0.126 nan 4.420 nan 0.000 0.274 22 P C -0.216 177.100 177.300 0.028 0.000 1.231 22 P CA -0.395 62.684 63.100 -0.035 0.000 0.790 22 P CB 0.894 32.431 31.700 -0.271 0.000 0.951 23 V N 3.544 123.512 119.914 0.090 0.000 2.530 23 V HA 0.104 4.224 4.120 -0.001 0.000 0.282 23 V C 0.795 176.952 176.094 0.106 0.000 1.048 23 V CA -0.251 62.098 62.300 0.082 0.000 0.997 23 V CB 0.445 32.317 31.823 0.081 0.000 0.987 23 V HN 0.368 nan 8.190 nan 0.000 0.477 24 I N 6.579 127.192 120.570 0.073 0.000 2.359 24 I HA 0.396 4.565 4.170 -0.001 0.000 0.294 24 I C -1.608 174.563 176.117 0.089 0.000 0.987 24 I CA -2.525 58.821 61.300 0.076 0.000 1.225 24 I CB 1.265 39.293 38.000 0.046 0.000 1.366 24 I HN 0.526 nan 8.210 nan 0.000 0.466 25 P HA 0.102 nan 4.420 nan 0.000 0.268 25 P C -1.329 176.001 177.300 0.050 0.000 1.204 25 P CA 0.021 63.180 63.100 0.098 0.000 0.768 25 P CB 0.678 32.543 31.700 0.274 0.000 0.842 26 Y N 2.867 123.062 120.300 -0.175 0.000 2.352 26 Y HA 0.479 5.028 4.550 -0.002 0.000 0.339 26 Y C -1.194 174.595 175.900 -0.185 0.000 0.992 26 Y CA -0.791 57.231 58.100 -0.130 0.000 1.100 26 Y CB 1.549 39.948 38.460 -0.102 0.000 1.192 26 Y HN 0.156 nan 8.280 nan 0.000 0.458 27 V N 6.008 125.384 119.914 -0.897 0.000 2.488 27 V HA 0.774 4.893 4.120 -0.001 0.000 0.293 27 V C -0.152 175.457 176.094 -0.807 0.000 1.027 27 V CA -0.306 61.603 62.300 -0.652 0.000 0.862 27 V CB 1.287 32.978 31.823 -0.220 0.000 1.008 27 V HN 1.038 nan 8.190 nan 0.000 0.428 28 G N 1.905 110.291 108.800 -0.690 0.000 2.659 28 G HA2 0.605 4.564 3.960 -0.001 0.000 0.296 28 G HA3 0.605 4.564 3.960 -0.001 0.000 0.296 28 G C -0.676 174.195 174.900 -0.049 0.000 1.369 28 G CA -0.555 44.359 45.100 -0.310 0.000 0.937 28 G HN 0.451 nan 8.290 nan 0.000 0.485 29 T N 1.470 116.014 114.554 -0.018 0.000 2.901 29 T HA 0.276 4.625 4.350 -0.001 0.000 0.301 29 T C 0.702 175.389 174.700 -0.022 0.000 1.012 29 T CA 0.290 62.383 62.100 -0.012 0.000 1.135 29 T CB 0.586 69.440 68.868 -0.023 0.000 0.936 29 T HN 0.262 nan 8.240 nan 0.000 0.539 30 I N 5.642 126.175 120.570 -0.062 0.000 2.416 30 I HA 0.146 4.315 4.170 -0.001 0.000 0.288 30 I C -1.198 174.753 176.117 -0.277 0.000 1.051 30 I CA -2.123 59.031 61.300 -0.244 0.000 1.375 30 I CB 1.408 39.306 38.000 -0.171 0.000 1.407 30 I HN 0.507 nan 8.210 nan 0.000 0.516 31 P HA -0.139 nan 4.420 nan 0.000 0.215 31 P C -0.316 176.874 177.300 -0.184 0.000 1.163 31 P CA 1.524 64.476 63.100 -0.247 0.000 0.894 31 P CB 0.190 31.728 31.700 -0.270 0.000 0.791 32 D N -1.784 118.483 120.400 -0.222 0.000 2.419 32 D HA 0.167 4.806 4.640 -0.001 0.000 0.234 32 D C 0.014 176.265 176.300 -0.082 0.000 1.014 32 D CA -0.583 53.347 54.000 -0.116 0.000 0.919 32 D CB 0.941 41.694 40.800 -0.080 0.000 1.366 32 D HN -0.056 nan 8.370 nan 0.000 0.490 33 Q N 0.528 120.306 119.800 -0.037 0.000 2.386 33 Q HA 0.112 4.451 4.340 -0.001 0.000 0.282 33 Q C 0.167 176.178 176.000 0.018 0.000 1.050 33 Q CA 0.233 56.031 55.803 -0.008 0.000 0.918 33 Q CB 0.956 29.691 28.738 -0.006 0.000 1.266 33 Q HN 0.340 nan 8.270 nan 0.000 0.423 34 L N 3.407 124.660 121.223 0.050 0.000 2.480 34 L HA 0.100 4.439 4.340 -0.001 0.000 0.243 34 L C 0.122 177.026 176.870 0.057 0.000 1.315 34 L CA -0.348 54.549 54.840 0.095 0.000 1.231 34 L CB -0.328 41.834 42.059 0.172 0.000 1.444 34 L HN 0.307 nan 8.230 nan 0.000 0.409 35 D N 2.200 122.622 120.400 0.038 0.000 2.368 35 D HA 0.138 4.777 4.640 -0.001 0.000 0.240 35 D C -2.115 174.202 176.300 0.028 0.000 1.169 35 D CA -1.265 52.746 54.000 0.018 0.000 0.906 35 D CB 0.585 41.394 40.800 0.014 0.000 1.187 35 D HN 0.080 nan 8.370 nan 0.000 0.435 36 P HA 0.052 nan 4.420 nan 0.000 0.260 36 P C 0.767 178.085 177.300 0.030 0.000 1.172 36 P CA 0.892 64.003 63.100 0.017 0.000 0.760 36 P CB 0.391 32.093 31.700 0.004 0.000 0.773 37 G N 1.591 110.416 108.800 0.041 0.000 2.213 37 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.226 37 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.226 37 G C 0.360 175.300 174.900 0.067 0.000 0.992 37 G CA -0.126 45.002 45.100 0.046 0.000 0.632 37 G HN 0.571 nan 8.290 nan 0.000 0.511 38 T N 1.929 116.535 114.554 0.087 0.000 2.930 38 T HA 0.529 4.878 4.350 -0.001 0.000 0.306 38 T C 0.473 175.255 174.700 0.137 0.000 1.045 38 T CA 0.370 62.542 62.100 0.119 0.000 1.134 38 T CB 1.060 70.016 68.868 0.146 0.000 0.961 38 T HN 0.368 nan 8.240 nan 0.000 0.545 39 L N 3.505 124.808 121.223 0.133 0.000 2.346 39 L HA 0.619 4.958 4.340 -0.001 0.000 0.274 39 L C -0.367 176.553 176.870 0.083 0.000 1.007 39 L CA -0.901 53.999 54.840 0.100 0.000 0.818 39 L CB 1.640 43.735 42.059 0.060 0.000 1.284 39 L HN 0.504 nan 8.230 nan 0.000 0.424 40 I N 3.153 123.731 120.570 0.013 0.000 2.410 40 I HA 0.365 4.534 4.170 -0.001 0.000 0.286 40 I C -0.735 175.273 176.117 -0.181 0.000 1.009 40 I CA -0.704 60.491 61.300 -0.176 0.000 1.111 40 I CB 2.107 40.058 38.000 -0.082 0.000 1.262 40 I HN 0.196 nan 8.210 nan 0.000 0.443 41 V N 7.668 127.427 119.914 -0.258 0.000 2.384 41 V HA 0.489 4.608 4.120 -0.001 0.000 0.287 41 V C -0.052 175.942 176.094 -0.167 0.000 1.020 41 V CA -0.393 61.817 62.300 -0.151 0.000 0.850 41 V CB 1.736 33.497 31.823 -0.104 0.000 0.987 41 V HN 0.483 nan 8.190 nan 0.000 0.436 42 I N 4.228 124.758 120.570 -0.067 0.000 2.418 42 I HA 0.458 4.627 4.170 -0.001 0.000 0.287 42 I C -0.545 175.603 176.117 0.052 0.000 1.008 42 I CA -0.180 61.104 61.300 -0.027 0.000 1.104 42 I CB 1.759 39.782 38.000 0.038 0.000 1.264 42 I HN 0.507 nan 8.210 nan 0.000 0.438 43 C N 4.777 124.037 119.300 -0.067 0.000 2.382 43 C HA 0.959 5.418 4.460 -0.001 0.000 0.327 43 C C 0.788 175.478 174.990 -0.500 0.000 1.250 43 C CA -0.209 58.702 59.018 -0.179 0.000 1.707 43 C CB 0.479 28.184 27.740 -0.059 0.000 2.272 43 C HN 1.030 nan 8.230 nan 0.000 0.506 44 G N 1.155 109.264 108.800 -1.152 0.000 2.650 44 G HA2 0.621 4.580 3.960 -0.001 0.000 0.310 44 G HA3 0.621 4.580 3.960 -0.001 0.000 0.310 44 G C -2.201 171.802 174.900 -1.496 0.000 1.270 44 G CA -0.277 43.898 45.100 -1.541 0.000 0.810 44 G HN 0.709 nan 8.290 nan 0.000 0.493 45 H N -1.864 116.604 119.070 -1.005 0.000 2.930 45 H HA 0.591 5.146 4.556 -0.001 0.000 0.371 45 H C -1.057 174.237 175.328 -0.056 0.000 1.169 45 H CA -0.432 55.401 56.048 -0.358 0.000 1.157 45 H CB 2.332 32.000 29.762 -0.156 0.000 1.789 45 H HN 0.345 nan 8.280 nan 0.000 0.547 46 V N 6.619 126.516 119.914 -0.027 0.000 2.383 46 V HA 0.281 4.400 4.120 -0.001 0.000 0.275 46 V C -1.981 174.086 176.094 -0.044 0.000 1.036 46 V CA -1.476 60.798 62.300 -0.044 0.000 0.889 46 V CB 0.906 32.652 31.823 -0.128 0.000 0.985 46 V HN 0.691 nan 8.190 nan 0.000 0.459 47 P HA 0.145 nan 4.420 nan 0.000 0.272 47 P C 0.727 177.992 177.300 -0.059 0.000 1.240 47 P CA -0.126 62.971 63.100 -0.006 0.000 0.791 47 P CB 0.860 32.550 31.700 -0.017 0.000 0.978 48 S N 0.440 116.129 115.700 -0.018 0.000 2.400 48 S HA -0.159 4.310 4.470 -0.001 0.000 0.232 48 S C 1.132 175.704 174.600 -0.046 0.000 1.025 48 S CA 1.811 59.994 58.200 -0.028 0.000 0.993 48 S CB -0.801 62.397 63.200 -0.002 0.000 0.808 48 S HN 0.701 nan 8.310 nan 0.000 0.478 49 D N 1.402 121.779 120.400 -0.038 0.000 2.325 49 D HA 0.267 4.906 4.640 -0.001 0.000 0.225 49 D C 0.281 176.559 176.300 -0.037 0.000 1.096 49 D CA -0.114 53.870 54.000 -0.026 0.000 0.844 49 D CB -0.401 40.395 40.800 -0.007 0.000 0.925 49 D HN 0.248 nan 8.370 nan 0.000 0.513 50 A N 0.469 123.226 122.820 -0.105 0.000 2.488 50 A HA 0.189 4.509 4.320 -0.001 0.000 0.249 50 A C 0.644 178.214 177.584 -0.023 0.000 1.083 50 A CA -0.189 51.772 52.037 -0.127 0.000 0.768 50 A CB 0.472 19.241 19.000 -0.385 0.000 1.017 50 A HN 0.078 nan 8.150 nan 0.000 0.496 51 D N 0.787 121.262 120.400 0.126 0.000 2.470 51 D HA 0.134 4.773 4.640 -0.001 0.000 0.238 51 D C 0.601 177.095 176.300 0.324 0.000 1.054 51 D CA 0.845 54.964 54.000 0.199 0.000 0.896 51 D CB 0.385 41.243 40.800 0.097 0.000 1.118 51 D HN 0.833 nan 8.370 nan 0.000 0.497 52 R N -0.310 120.371 120.500 0.300 0.000 2.765 52 R HA 0.463 4.802 4.340 -0.001 0.000 0.277 52 R C -1.686 174.764 176.300 0.250 0.000 1.028 52 R CA -0.931 55.286 56.100 0.195 0.000 0.860 52 R CB 0.714 30.992 30.300 -0.036 0.000 1.270 52 R HN -0.047 nan 8.270 nan 0.000 0.484 53 F N -0.807 119.135 119.950 -0.014 0.000 2.713 53 F HA 0.590 5.117 4.527 -0.001 0.000 0.311 53 F C -1.997 173.723 175.800 -0.133 0.000 1.141 53 F CA -0.862 57.123 58.000 -0.026 0.000 0.939 53 F CB 1.806 40.803 39.000 -0.005 0.000 1.325 53 F HN 0.823 nan 8.300 nan 0.000 0.453 54 Q N 1.303 121.196 119.800 0.156 0.000 2.418 54 Q HA 0.737 5.076 4.340 -0.001 0.000 0.282 54 Q C -2.378 173.715 176.000 0.154 0.000 1.044 54 Q CA -1.206 54.555 55.803 -0.070 0.000 0.813 54 Q CB 2.800 31.496 28.738 -0.070 0.000 1.428 54 Q HN 0.707 nan 8.270 nan 0.000 0.402 55 V N 2.276 122.211 119.914 0.034 0.000 2.378 55 V HA 0.369 4.488 4.120 -0.001 0.000 0.288 55 V C -1.161 174.923 176.094 -0.017 0.000 1.016 55 V CA -0.469 61.865 62.300 0.055 0.000 0.840 55 V CB 1.500 33.341 31.823 0.030 0.000 0.994 55 V HN 0.738 nan 8.190 nan 0.000 0.431 56 D N 5.082 125.545 120.400 0.104 0.000 2.391 56 D HA 0.482 5.122 4.640 -0.001 0.000 0.245 56 D C -0.448 175.928 176.300 0.126 0.000 1.069 56 D CA -0.249 53.839 54.000 0.145 0.000 0.831 56 D CB 2.611 43.615 40.800 0.340 0.000 1.204 56 D HN 0.311 nan 8.370 nan 0.000 0.503 57 L N 2.508 123.795 121.223 0.106 0.000 2.255 57 L HA 0.302 4.641 4.340 -0.001 0.000 0.289 57 L C 0.399 177.367 176.870 0.164 0.000 1.046 57 L CA -0.430 54.497 54.840 0.146 0.000 0.816 57 L CB 0.588 42.740 42.059 0.156 0.000 1.197 57 L HN 0.120 nan 8.230 nan 0.000 0.427 58 Q N 2.020 121.906 119.800 0.143 0.000 2.297 58 Q HA 0.328 4.667 4.340 -0.001 0.000 0.269 58 Q C -0.405 175.650 176.000 0.091 0.000 1.051 58 Q CA -0.903 54.969 55.803 0.115 0.000 0.869 58 Q CB 1.966 30.766 28.738 0.103 0.000 1.346 58 Q HN 0.330 nan 8.270 nan 0.000 0.457 59 N N 0.647 119.387 118.700 0.066 0.000 2.801 59 N HA 0.363 5.102 4.740 -0.001 0.000 0.235 59 N C -0.502 175.025 175.510 0.028 0.000 1.069 59 N CA 0.915 53.994 53.050 0.047 0.000 0.946 59 N CB 0.091 38.601 38.487 0.039 0.000 1.212 59 N HN 0.808 nan 8.380 nan 0.000 0.509 60 G N 1.321 110.138 108.800 0.028 0.000 2.685 60 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.387 60 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.387 60 G C 0.045 174.957 174.900 0.019 0.000 1.324 60 G CA -0.029 45.080 45.100 0.015 0.000 0.878 60 G HN 0.899 nan 8.290 nan 0.000 0.527 61 S N -1.670 114.036 115.700 0.010 0.000 2.730 61 S HA 0.597 5.066 4.470 -0.001 0.000 0.244 61 S C 0.806 175.411 174.600 0.009 0.000 1.022 61 S CA 1.099 59.307 58.200 0.015 0.000 1.014 61 S CB 0.725 63.925 63.200 0.001 0.000 0.963 61 S HN 1.935 nan 8.310 nan 0.000 0.540 62 S N 0.941 116.641 115.700 -0.001 0.000 2.552 62 S HA 0.225 4.695 4.470 -0.001 0.000 0.289 62 S C 1.089 175.679 174.600 -0.016 0.000 1.304 62 S CA -0.271 57.923 58.200 -0.010 0.000 1.063 62 S CB 0.602 63.791 63.200 -0.017 0.000 0.848 62 S HN 0.297 nan 8.310 nan 0.000 0.499 63 V N 4.563 124.468 119.914 -0.016 0.000 2.795 63 V HA 0.283 4.402 4.120 -0.001 0.000 0.243 63 V C 0.854 176.927 176.094 -0.036 0.000 1.069 63 V CA 0.975 63.260 62.300 -0.025 0.000 1.089 63 V CB -0.181 31.633 31.823 -0.014 0.000 0.756 63 V HN 0.823 nan 8.190 nan 0.000 0.471 64 K N 2.045 122.428 120.400 -0.029 0.000 2.668 64 K HA 0.380 4.700 4.320 -0.001 0.000 0.246 64 K C -2.769 173.815 176.600 -0.028 0.000 0.976 64 K CA -1.359 54.909 56.287 -0.031 0.000 0.902 64 K CB 1.880 34.365 32.500 -0.025 0.000 1.172 64 K HN 0.132 nan 8.250 nan 0.000 0.452 65 P HA 0.095 nan 4.420 nan 0.000 0.272 65 P C -0.955 176.311 177.300 -0.056 0.000 1.230 65 P CA -0.506 62.566 63.100 -0.047 0.000 0.788 65 P CB 0.808 32.480 31.700 -0.047 0.000 0.949 66 R N 1.253 121.706 120.500 -0.079 0.000 2.449 66 R HA 0.354 4.693 4.340 -0.001 0.000 0.296 66 R C 0.145 176.387 176.300 -0.097 0.000 1.047 66 R CA -0.338 55.705 56.100 -0.094 0.000 1.018 66 R CB -0.013 30.205 30.300 -0.135 0.000 0.962 66 R HN 0.632 nan 8.270 nan 0.000 0.428 67 A N 4.558 127.338 122.820 -0.066 0.000 2.520 67 A HA 0.003 4.322 4.320 -0.001 0.000 0.235 67 A C -0.396 177.143 177.584 -0.076 0.000 1.065 67 A CA -0.089 51.919 52.037 -0.049 0.000 0.764 67 A CB 0.139 19.131 19.000 -0.012 0.000 1.002 67 A HN 0.805 nan 8.150 nan 0.000 0.502 68 D N 0.407 120.771 120.400 -0.061 0.000 2.423 68 D HA 0.318 4.957 4.640 -0.001 0.000 0.238 68 D C -0.303 175.980 176.300 -0.028 0.000 1.142 68 D CA 0.411 54.367 54.000 -0.073 0.000 0.884 68 D CB 0.896 41.679 40.800 -0.028 0.000 1.199 68 D HN 0.138 nan 8.370 nan 0.000 0.438 69 V N 2.401 122.287 119.914 -0.046 0.000 2.326 69 V HA 0.318 4.437 4.120 -0.001 0.000 0.281 69 V C 1.162 177.353 176.094 0.162 0.000 1.015 69 V CA -0.522 61.816 62.300 0.063 0.000 0.823 69 V CB 1.088 32.949 31.823 0.063 0.000 1.009 69 V HN 0.700 nan 8.190 nan 0.000 0.436 70 A N 4.742 127.694 122.820 0.220 0.000 1.898 70 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 70 A C 0.662 178.531 177.584 0.475 0.000 1.181 70 A CA 1.609 53.847 52.037 0.335 0.000 0.620 70 A CB -0.040 19.174 19.000 0.357 0.000 0.819 70 A HN 0.670 nan 8.150 nan 0.000 0.442 71 F N 0.064 120.082 119.950 0.113 0.000 2.579 71 F HA 0.393 4.919 4.527 -0.002 0.000 0.325 71 F C -0.750 175.029 175.800 -0.035 0.000 1.162 71 F CA -1.606 56.328 58.000 -0.111 0.000 0.946 71 F CB 1.062 39.725 39.000 -0.562 0.000 1.211 71 F HN 0.287 nan 8.300 nan 0.000 0.447 72 H N 7.131 125.985 119.070 -0.361 0.000 2.581 72 H HA 0.290 4.845 4.556 -0.002 0.000 0.308 72 H C -1.736 173.168 175.328 -0.706 0.000 1.040 72 H CA -0.506 55.336 56.048 -0.344 0.000 1.231 72 H CB 0.878 30.652 29.762 0.020 0.000 1.396 72 H HN 0.582 nan 8.280 nan 0.000 0.467 73 F N 6.221 125.460 119.950 -1.185 0.000 2.332 73 F HA 0.219 4.745 4.527 -0.001 0.000 0.368 73 F C -0.749 174.464 175.800 -0.978 0.000 1.110 73 F CA -0.801 56.545 58.000 -1.090 0.000 1.087 73 F CB 0.577 38.999 39.000 -0.963 0.000 1.235 73 F HN 0.519 nan 8.300 nan 0.000 0.470 74 N N 7.725 125.655 118.700 -1.282 0.000 2.696 74 N HA 0.446 5.185 4.740 -0.001 0.000 0.246 74 N C -3.134 171.704 175.510 -1.121 0.000 1.057 74 N CA -2.380 49.984 53.050 -1.143 0.000 0.867 74 N CB 1.329 39.194 38.487 -1.036 0.000 1.141 74 N HN 0.131 nan 8.380 nan 0.000 0.517 75 P HA 0.251 nan 4.420 nan 0.000 0.276 75 P C -0.769 175.858 177.300 -1.122 0.000 1.235 75 P CA 0.034 62.322 63.100 -1.353 0.000 0.772 75 P CB 0.732 31.315 31.700 -1.861 0.000 0.871 76 R N 2.422 122.350 120.500 -0.952 0.000 2.670 76 R HA 0.462 4.801 4.340 -0.001 0.000 0.289 76 R C -0.054 175.783 176.300 -0.772 0.000 0.965 76 R CA -0.486 55.215 56.100 -0.665 0.000 0.899 76 R CB 1.150 31.215 30.300 -0.391 0.000 1.173 76 R HN 0.422 nan 8.270 nan 0.000 0.456 77 F N 0.515 120.401 119.950 -0.105 0.000 2.717 77 F HA 0.256 4.782 4.527 -0.001 0.000 0.297 77 F C 0.595 176.380 175.800 -0.026 0.000 1.113 77 F CA -0.262 57.710 58.000 -0.045 0.000 1.319 77 F CB 0.367 39.359 39.000 -0.013 0.000 1.097 77 F HN 0.145 nan 8.300 nan 0.000 0.595 78 K N 1.476 121.932 120.400 0.094 0.000 2.485 78 K HA 0.142 4.461 4.320 -0.001 0.000 0.277 78 K C 0.575 177.195 176.600 0.034 0.000 0.990 78 K CA 0.209 56.532 56.287 0.059 0.000 0.994 78 K CB 0.564 33.079 32.500 0.025 0.000 0.906 78 K HN 0.172 nan 8.250 nan 0.000 0.488 79 R N 0.020 120.543 120.500 0.039 0.000 3.982 79 R HA -0.333 4.006 4.340 -0.001 0.000 0.360 79 R C 1.229 177.550 176.300 0.035 0.000 0.241 79 R CA 1.139 57.256 56.100 0.029 0.000 1.177 79 R CB -1.630 28.679 30.300 0.015 0.000 1.024 79 R HN 0.770 nan 8.270 nan 0.000 0.550 80 A N 1.308 124.143 122.820 0.025 0.000 2.119 80 A HA 0.364 4.683 4.320 -0.001 0.000 0.216 80 A C 0.963 178.562 177.584 0.025 0.000 1.152 80 A CA 1.741 53.796 52.037 0.029 0.000 0.708 80 A CB -0.367 18.648 19.000 0.024 0.000 0.805 80 A HN 1.523 nan 8.150 nan 0.000 0.460 81 G N -2.111 106.686 108.800 -0.004 0.000 2.733 81 G HA2 0.175 4.134 3.960 -0.001 0.000 0.686 81 G HA3 0.175 4.134 3.960 -0.001 0.000 0.686 81 G C -0.212 174.624 174.900 -0.108 0.000 1.373 81 G CA -0.405 44.642 45.100 -0.088 0.000 0.838 81 G HN 2.315 nan 8.290 nan 0.000 0.588 82 C N -0.542 118.608 119.300 -0.249 0.000 3.211 82 C HA 0.823 5.282 4.460 -0.001 0.000 0.350 82 C C -0.706 174.023 174.990 -0.435 0.000 1.413 82 C CA -1.105 57.746 59.018 -0.279 0.000 1.203 82 C CB 0.831 28.410 27.740 -0.269 0.000 1.506 82 C HN 1.407 nan 8.230 nan 0.000 0.448 83 I N 1.561 121.856 120.570 -0.458 0.000 2.478 83 I HA 0.561 4.730 4.170 -0.001 0.000 0.287 83 I C -0.692 175.104 176.117 -0.535 0.000 1.042 83 I CA -0.572 60.368 61.300 -0.599 0.000 1.067 83 I CB 1.965 39.606 38.000 -0.598 0.000 1.233 83 I HN 0.606 nan 8.210 nan 0.000 0.431 84 V N 5.157 124.726 119.914 -0.575 0.000 2.435 84 V HA 0.414 4.533 4.120 -0.001 0.000 0.290 84 V C -0.291 175.531 176.094 -0.453 0.000 1.030 84 V CA -0.383 61.659 62.300 -0.430 0.000 0.881 84 V CB 1.606 33.206 31.823 -0.373 0.000 0.983 84 V HN 0.797 nan 8.190 nan 0.000 0.445 85 C N 4.788 123.946 119.300 -0.235 0.000 2.507 85 C HA 0.800 5.259 4.460 -0.001 0.000 0.319 85 C C 0.155 175.182 174.990 0.061 0.000 1.208 85 C CA -0.502 58.403 59.018 -0.188 0.000 1.619 85 C CB 1.448 29.173 27.740 -0.024 0.000 2.230 85 C HN 0.976 nan 8.230 nan 0.000 0.492 86 N N -0.236 118.520 118.700 0.093 0.000 3.308 86 N HA 0.552 5.291 4.740 -0.001 0.000 0.276 86 N C -1.705 174.121 175.510 0.527 0.000 1.533 86 N CA -0.198 53.074 53.050 0.370 0.000 0.878 86 N CB 2.190 40.797 38.487 0.201 0.000 1.566 86 N HN 0.619 nan 8.380 nan 0.000 0.546 87 T N 0.957 115.882 114.554 0.618 0.000 2.916 87 T HA 0.521 4.870 4.350 -0.001 0.000 0.298 87 T C -1.203 173.659 174.700 0.270 0.000 1.031 87 T CA -0.367 62.018 62.100 0.475 0.000 0.993 87 T CB 1.490 70.619 68.868 0.435 0.000 1.045 87 T HN 0.362 nan 8.240 nan 0.000 0.454 88 L N 4.507 125.671 121.223 -0.099 0.000 2.287 88 L HA 0.730 5.069 4.340 -0.001 0.000 0.287 88 L C -1.386 175.337 176.870 -0.246 0.000 1.022 88 L CA -0.383 54.136 54.840 -0.535 0.000 0.814 88 L CB 0.504 41.849 42.059 -1.190 0.000 1.217 88 L HN 0.641 nan 8.230 nan 0.000 0.420 89 I N 5.418 125.877 120.570 -0.184 0.000 2.478 89 I HA 0.368 4.538 4.170 -0.001 0.000 0.287 89 I C -0.244 175.804 176.117 -0.115 0.000 1.042 89 I CA -0.781 60.460 61.300 -0.098 0.000 1.067 89 I CB 1.525 39.510 38.000 -0.024 0.000 1.233 89 I HN 0.621 nan 8.210 nan 0.000 0.431 90 N N 5.629 124.266 118.700 -0.104 0.000 2.727 90 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 90 N C -0.060 175.375 175.510 -0.125 0.000 1.048 90 N CA 1.324 54.318 53.050 -0.092 0.000 0.714 90 N CB -0.811 37.641 38.487 -0.058 0.000 0.959 90 N HN 0.834 nan 8.380 nan 0.000 0.544 91 E N -2.520 117.564 120.200 -0.193 0.000 2.971 91 E HA -0.260 4.090 4.350 -0.001 0.000 0.278 91 E C -0.703 175.740 176.600 -0.262 0.000 1.009 91 E CA 0.996 57.250 56.400 -0.243 0.000 0.862 91 E CB -0.787 28.820 29.700 -0.155 0.000 1.436 91 E HN 0.542 nan 8.360 nan 0.000 0.434 92 K N 0.179 120.420 120.400 -0.265 0.000 2.471 92 K HA 0.313 4.632 4.320 -0.001 0.000 0.252 92 K C -0.634 175.853 176.600 -0.188 0.000 0.938 92 K CA -0.585 55.596 56.287 -0.176 0.000 0.796 92 K CB 1.079 33.541 32.500 -0.064 0.000 1.161 92 K HN -0.017 nan 8.250 nan 0.000 0.425 93 W N 1.322 122.604 121.300 -0.030 0.000 2.190 93 W HA 0.195 4.854 4.660 -0.001 0.000 0.330 93 W C 1.202 177.726 176.519 0.008 0.000 1.299 93 W CA -0.011 57.318 57.345 -0.027 0.000 1.215 93 W CB 0.721 30.147 29.460 -0.057 0.000 1.147 93 W HN 0.762 nan 8.180 nan 0.000 0.563 94 G N 1.480 110.486 108.800 0.342 0.000 2.582 94 G HA2 0.264 4.223 3.960 -0.001 0.000 0.232 94 G HA3 0.264 4.223 3.960 -0.001 0.000 0.232 94 G C -0.847 174.171 174.900 0.198 0.000 1.458 94 G CA -1.005 44.228 45.100 0.221 0.000 1.062 94 G HN 0.498 nan 8.290 nan 0.000 0.566 95 R N 0.574 121.165 120.500 0.151 0.000 2.347 95 R HA 0.178 4.517 4.340 -0.001 0.000 0.304 95 R C -0.147 176.230 176.300 0.128 0.000 1.072 95 R CA -0.006 56.160 56.100 0.111 0.000 0.980 95 R CB 0.231 30.578 30.300 0.078 0.000 0.986 95 R HN 0.512 nan 8.270 nan 0.000 0.448 96 E N 3.106 123.352 120.200 0.077 0.000 2.383 96 E HA 0.013 4.362 4.350 -0.001 0.000 0.264 96 E C -0.689 175.948 176.600 0.062 0.000 1.050 96 E CA 0.208 56.639 56.400 0.052 0.000 0.896 96 E CB 0.965 30.640 29.700 -0.042 0.000 0.982 96 E HN 0.533 nan 8.360 nan 0.000 0.424 97 E N 2.477 122.732 120.200 0.092 0.000 2.185 97 E HA 0.278 4.628 4.350 -0.001 0.000 0.261 97 E C -0.643 175.935 176.600 -0.038 0.000 0.879 97 E CA -0.537 55.910 56.400 0.078 0.000 0.756 97 E CB 1.161 30.996 29.700 0.224 0.000 1.152 97 E HN 0.256 nan 8.360 nan 0.000 0.416 98 I N 2.211 122.699 120.570 -0.137 0.000 2.412 98 I HA 0.302 4.471 4.170 -0.001 0.000 0.296 98 I C 0.211 176.083 176.117 -0.408 0.000 0.987 98 I CA -0.557 60.540 61.300 -0.338 0.000 1.180 98 I CB 1.550 39.248 38.000 -0.503 0.000 1.340 98 I HN 0.341 nan 8.210 nan 0.000 0.455 99 T N 6.176 120.467 114.554 -0.437 0.000 2.786 99 T HA 0.359 4.708 4.350 -0.001 0.000 0.283 99 T C 0.493 174.951 174.700 -0.402 0.000 0.992 99 T CA -0.142 61.769 62.100 -0.315 0.000 0.954 99 T CB 0.910 69.675 68.868 -0.171 0.000 0.934 99 T HN 0.305 nan 8.240 nan 0.000 0.440 100 Y N 0.497 120.759 120.300 -0.064 0.000 2.517 100 Y HA 0.147 4.698 4.550 0.000 0.000 0.281 100 Y C 1.545 177.409 175.900 -0.060 0.000 1.125 100 Y CA -0.211 57.849 58.100 -0.067 0.000 1.283 100 Y CB 0.423 38.855 38.460 -0.048 0.000 1.042 100 Y HN 0.488 nan 8.280 nan 0.000 0.547 101 D N 0.948 121.383 120.400 0.057 0.000 2.494 101 D HA 0.031 4.670 4.640 -0.001 0.000 0.217 101 D C -0.530 175.753 176.300 -0.027 0.000 1.153 101 D CA 0.246 54.259 54.000 0.022 0.000 0.954 101 D CB 0.336 41.148 40.800 0.018 0.000 1.034 101 D HN -0.009 nan 8.370 nan 0.000 0.518 102 T N 2.982 117.519 114.554 -0.029 0.000 2.795 102 T HA 0.419 4.768 4.350 -0.001 0.000 0.282 102 T C -1.412 173.262 174.700 -0.044 0.000 0.980 102 T CA -1.582 60.493 62.100 -0.042 0.000 1.012 102 T CB 1.635 70.471 68.868 -0.053 0.000 0.936 102 T HN 0.220 nan 8.240 nan 0.000 0.457 103 P HA 0.200 nan 4.420 nan 0.000 0.251 103 P C -0.044 177.148 177.300 -0.180 0.000 1.223 103 P CA -0.134 62.848 63.100 -0.197 0.000 0.796 103 P CB 0.134 31.650 31.700 -0.308 0.000 1.068 104 F N 2.589 122.566 119.950 0.046 0.000 2.410 104 F HA 0.337 4.863 4.527 -0.002 0.000 0.334 104 F C 1.308 177.284 175.800 0.293 0.000 1.134 104 F CA 0.188 58.295 58.000 0.179 0.000 1.227 104 F CB 0.684 39.786 39.000 0.170 0.000 1.194 104 F HN -0.121 nan 8.300 nan 0.000 0.571 105 K N 0.923 121.656 120.400 0.554 0.000 2.589 105 K HA 0.480 4.799 4.320 -0.001 0.000 0.265 105 K C -1.368 175.297 176.600 0.109 0.000 0.935 105 K CA -1.191 55.307 56.287 0.351 0.000 0.850 105 K CB 1.256 33.873 32.500 0.194 0.000 1.372 105 K HN 0.464 nan 8.250 nan 0.000 0.420 106 R N 1.668 122.136 120.500 -0.053 0.000 2.638 106 R HA -0.059 4.280 4.340 -0.001 0.000 0.268 106 R C -0.361 175.901 176.300 -0.063 0.000 1.006 106 R CA 1.084 57.084 56.100 -0.167 0.000 1.088 106 R CB -0.073 30.141 30.300 -0.144 0.000 0.950 106 R HN 0.918 nan 8.270 nan 0.000 0.419 107 E N -0.592 119.572 120.200 -0.060 0.000 3.286 107 E HA -0.225 4.124 4.350 -0.001 0.000 0.292 107 E C -0.712 175.845 176.600 -0.072 0.000 0.928 107 E CA 0.918 57.346 56.400 0.047 0.000 0.982 107 E CB -0.575 29.174 29.700 0.080 0.000 1.500 107 E HN 0.397 nan 8.360 nan 0.000 0.441 108 K N 0.801 120.993 120.400 -0.348 0.000 2.316 108 K HA 0.396 4.715 4.320 -0.001 0.000 0.251 108 K C 0.159 176.408 176.600 -0.586 0.000 0.934 108 K CA -0.464 55.621 56.287 -0.336 0.000 0.802 108 K CB 1.876 34.351 32.500 -0.042 0.000 1.171 108 K HN 0.131 nan 8.250 nan 0.000 0.426 109 S N 1.414 116.899 115.700 -0.358 0.000 2.614 109 S HA 0.699 5.168 4.470 -0.001 0.000 0.265 109 S C -0.026 174.588 174.600 0.023 0.000 1.303 109 S CA -0.442 57.669 58.200 -0.149 0.000 1.000 109 S CB 0.030 63.307 63.200 0.128 0.000 0.935 109 S HN 0.456 nan 8.310 nan 0.000 0.551 110 F N -1.988 117.986 119.950 0.039 0.000 2.668 110 F HA 0.742 5.268 4.527 -0.001 0.000 0.309 110 F C -0.957 174.881 175.800 0.063 0.000 1.117 110 F CA -1.116 56.922 58.000 0.064 0.000 0.951 110 F CB 1.529 40.658 39.000 0.215 0.000 1.323 110 F HN 0.734 nan 8.300 nan 0.000 0.451 111 E N 2.899 123.296 120.200 0.328 0.000 2.255 111 E HA 0.511 4.860 4.350 -0.001 0.000 0.256 111 E C -1.792 174.956 176.600 0.247 0.000 0.887 111 E CA -0.529 56.003 56.400 0.219 0.000 0.782 111 E CB 1.501 31.256 29.700 0.091 0.000 1.214 111 E HN 0.780 nan 8.360 nan 0.000 0.417 112 I N 4.278 125.021 120.570 0.289 0.000 2.336 112 I HA 0.291 4.461 4.170 -0.001 0.000 0.292 112 I C -0.585 175.553 176.117 0.036 0.000 0.991 112 I CA -0.955 60.436 61.300 0.151 0.000 1.227 112 I CB 1.732 39.821 38.000 0.149 0.000 1.366 112 I HN 0.283 nan 8.210 nan 0.000 0.466 113 V N 7.620 127.535 119.914 0.001 0.000 2.407 113 V HA 0.463 4.582 4.120 -0.001 0.000 0.291 113 V C 0.183 176.271 176.094 -0.010 0.000 1.018 113 V CA -0.360 61.937 62.300 -0.005 0.000 0.842 113 V CB 1.508 33.342 31.823 0.019 0.000 0.996 113 V HN 0.530 nan 8.190 nan 0.000 0.426 117 L N 2.648 123.847 121.223 -0.039 0.000 2.416 117 L HA 0.577 4.916 4.340 -0.001 0.000 0.263 117 L C 1.582 178.463 176.870 0.018 0.000 1.065 117 L CA -0.747 54.077 54.840 -0.027 0.000 0.798 117 L CB 1.040 43.062 42.059 -0.062 0.000 1.267 117 L HN 0.634 nan 8.230 nan 0.000 0.467 118 K N 0.821 121.226 120.400 0.008 0.000 2.147 118 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 118 K C 1.189 177.844 176.600 0.092 0.000 1.049 118 K CA 1.901 58.205 56.287 0.027 0.000 0.936 118 K CB -0.032 32.468 32.500 -0.000 0.000 0.722 118 K HN 0.743 nan 8.250 nan 0.000 0.446 119 D N -1.007 119.397 120.400 0.006 0.000 2.407 119 D HA 0.027 4.666 4.640 -0.001 0.000 0.208 119 D C -0.023 176.054 176.300 -0.372 0.000 1.083 119 D CA -0.011 53.968 54.000 -0.034 0.000 0.844 119 D CB 0.239 41.003 40.800 -0.060 0.000 0.967 119 D HN 0.369 nan 8.370 nan 0.000 0.506 120 K N -1.324 118.673 120.400 -0.672 0.000 2.672 120 K HA 0.429 4.749 4.320 -0.001 0.000 0.295 120 K C -1.680 174.427 176.600 -0.822 0.000 1.042 120 K CA -0.895 54.829 56.287 -0.937 0.000 0.869 120 K CB 0.452 32.723 32.500 -0.381 0.000 1.541 120 K HN -0.199 nan 8.250 nan 0.000 0.396 121 F N 0.936 120.635 119.950 -0.418 0.000 2.425 121 F HA 0.405 4.931 4.527 -0.002 0.000 0.331 121 F C 0.199 175.915 175.800 -0.140 0.000 1.085 121 F CA -0.363 57.471 58.000 -0.275 0.000 1.028 121 F CB 1.935 40.586 39.000 -0.582 0.000 1.177 121 F HN 0.359 nan 8.300 nan 0.000 0.487 122 Q N 2.619 122.509 119.800 0.149 0.000 2.321 122 Q HA 0.579 4.918 4.340 -0.001 0.000 0.270 122 Q C -1.969 174.127 176.000 0.160 0.000 1.032 122 Q CA -0.576 55.326 55.803 0.164 0.000 0.784 122 Q CB 2.299 31.113 28.738 0.127 0.000 1.264 122 Q HN 0.566 nan 8.270 nan 0.000 0.448 123 V N 2.134 122.142 119.914 0.157 0.000 2.540 123 V HA 0.827 4.947 4.120 -0.001 0.000 0.302 123 V C -0.537 175.587 176.094 0.050 0.000 1.035 123 V CA -0.703 61.638 62.300 0.067 0.000 0.873 123 V CB 1.509 33.337 31.823 0.009 0.000 0.992 123 V HN 0.841 nan 8.190 nan 0.000 0.428 124 A N 4.318 127.162 122.820 0.039 0.000 2.365 124 A HA 0.926 5.245 4.320 -0.001 0.000 0.318 124 A C -1.033 176.552 177.584 0.003 0.000 1.091 124 A CA -0.603 51.455 52.037 0.035 0.000 0.763 124 A CB 1.864 20.907 19.000 0.072 0.000 1.248 124 A HN 0.683 nan 8.150 nan 0.000 0.442 125 V N 2.896 122.790 119.914 -0.033 0.000 2.487 125 V HA 0.354 4.473 4.120 -0.001 0.000 0.298 125 V C -0.222 175.837 176.094 -0.057 0.000 1.028 125 V CA -0.779 61.478 62.300 -0.073 0.000 0.860 125 V CB 1.335 32.989 31.823 -0.283 0.000 0.991 125 V HN 0.988 nan 8.190 nan 0.000 0.427 126 N N 3.730 122.429 118.700 -0.001 0.000 2.735 126 N HA -0.214 4.525 4.740 -0.001 0.000 0.248 126 N C 1.158 176.673 175.510 0.009 0.000 1.083 126 N CA 1.519 54.575 53.050 0.010 0.000 0.703 126 N CB -1.123 37.358 38.487 -0.011 0.000 1.005 126 N HN 1.612 nan 8.380 nan 0.000 0.550 127 G N -0.923 107.888 108.800 0.018 0.000 2.184 127 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.264 127 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.264 127 G C -0.039 174.879 174.900 0.030 0.000 0.975 127 G CA 0.943 46.058 45.100 0.025 0.000 0.642 127 G HN 0.709 nan 8.290 nan 0.000 0.536 128 K N 0.244 120.656 120.400 0.021 0.000 2.292 128 K HA 0.501 4.821 4.320 -0.001 0.000 0.257 128 K C 0.124 176.756 176.600 0.053 0.000 0.940 128 K CA -0.952 55.356 56.287 0.035 0.000 0.811 128 K CB 0.798 33.301 32.500 0.005 0.000 1.120 128 K HN 0.255 nan 8.250 nan 0.000 0.428 129 H N 2.145 121.221 119.070 0.011 0.000 3.034 129 H HA 0.015 4.570 4.556 -0.002 0.000 0.324 129 H C -0.164 175.181 175.328 0.029 0.000 1.015 129 H CA 1.230 57.292 56.048 0.023 0.000 1.429 129 H CB 0.956 30.732 29.762 0.023 0.000 1.429 129 H HN 0.690 nan 8.280 nan 0.000 0.585 130 T N 4.808 119.027 114.554 -0.560 0.000 3.098 130 T HA 0.216 4.565 4.350 -0.001 0.000 0.246 130 T C -0.581 173.856 174.700 -0.437 0.000 0.983 130 T CA 0.703 62.581 62.100 -0.370 0.000 1.094 130 T CB 0.257 69.070 68.868 -0.092 0.000 1.035 130 T HN 0.546 nan 8.240 nan 0.000 0.456 131 L N -1.284 119.688 121.223 -0.418 0.000 2.940 131 L HA 0.690 5.029 4.340 -0.001 0.000 0.270 131 L C -2.139 174.823 176.870 0.154 0.000 1.030 131 L CA -1.205 53.585 54.840 -0.083 0.000 0.928 131 L CB 1.209 43.322 42.059 0.090 0.000 1.506 131 L HN -0.105 nan 8.230 nan 0.000 0.405 132 L N 0.901 122.251 121.223 0.213 0.000 2.354 132 L HA 0.657 4.996 4.340 -0.001 0.000 0.269 132 L C -1.665 175.338 176.870 0.222 0.000 1.005 132 L CA -0.713 54.248 54.840 0.201 0.000 0.819 132 L CB 2.275 44.420 42.059 0.144 0.000 1.311 132 L HN 0.784 nan 8.230 nan 0.000 0.423 133 Y N 0.847 121.146 120.300 -0.002 0.000 2.307 133 Y HA 0.535 5.084 4.550 -0.002 0.000 0.323 133 Y C 0.294 176.131 175.900 -0.105 0.000 1.100 133 Y CA -0.720 57.378 58.100 -0.003 0.000 1.140 133 Y CB 1.735 40.187 38.460 -0.014 0.000 1.159 133 Y HN 0.593 nan 8.280 nan 0.000 0.436 134 G N 4.311 112.875 108.800 -0.393 0.000 2.441 134 G HA2 0.106 4.065 3.960 -0.001 0.000 0.243 134 G HA3 0.106 4.065 3.960 -0.001 0.000 0.243 134 G C -0.564 174.158 174.900 -0.296 0.000 1.281 134 G CA -0.346 44.538 45.100 -0.361 0.000 0.854 134 G HN 0.712 nan 8.290 nan 0.000 0.560 135 H N 1.056 120.058 119.070 -0.114 0.000 2.848 135 H HA 0.127 4.682 4.556 -0.001 0.000 0.341 135 H C 1.058 176.397 175.328 0.019 0.000 1.060 135 H CA 0.416 56.455 56.048 -0.016 0.000 1.444 135 H CB 1.333 31.034 29.762 -0.101 0.000 1.446 135 H HN 0.602 nan 8.280 nan 0.000 0.583 136 R N 2.038 122.693 120.500 0.259 0.000 2.369 136 R HA 0.330 4.669 4.340 -0.001 0.000 0.210 136 R C 0.139 176.535 176.300 0.159 0.000 0.881 136 R CA 0.218 56.420 56.100 0.171 0.000 1.031 136 R CB 1.107 31.527 30.300 0.200 0.000 1.184 136 R HN 0.393 nan 8.270 nan 0.000 0.581 137 I N 0.465 121.154 120.570 0.198 0.000 2.545 137 I HA 0.283 4.452 4.170 -0.001 0.000 0.292 137 I C 0.266 176.422 176.117 0.066 0.000 1.040 137 I CA -1.034 60.344 61.300 0.131 0.000 1.068 137 I CB 2.142 40.236 38.000 0.158 0.000 1.251 137 I HN 0.016 nan 8.210 nan 0.000 0.424 138 G N 6.456 115.261 108.800 0.009 0.000 2.202 138 G HA2 0.066 4.025 3.960 -0.001 0.000 0.251 138 G HA3 0.066 4.025 3.960 -0.001 0.000 0.251 138 G C -1.294 173.551 174.900 -0.091 0.000 1.219 138 G CA -0.623 44.437 45.100 -0.067 0.000 0.943 138 G HN 0.495 nan 8.290 nan 0.000 0.465 139 P HA -0.163 nan 4.420 nan 0.000 0.221 139 P C 1.433 178.706 177.300 -0.045 0.000 1.145 139 P CA 1.146 64.139 63.100 -0.178 0.000 0.795 139 P CB 0.330 31.739 31.700 -0.486 0.000 0.775 140 E N 1.591 121.754 120.200 -0.062 0.000 2.409 140 E HA -0.159 4.191 4.350 -0.001 0.000 0.198 140 E C 1.293 177.894 176.600 0.003 0.000 1.024 140 E CA 0.976 57.362 56.400 -0.023 0.000 0.861 140 E CB -0.577 29.104 29.700 -0.031 0.000 0.788 140 E HN 0.289 nan 8.360 nan 0.000 0.521 141 K N 0.505 120.912 120.400 0.013 0.000 2.459 141 K HA 0.221 4.540 4.320 -0.001 0.000 0.193 141 K C 0.619 177.250 176.600 0.052 0.000 1.030 141 K CA 0.043 56.347 56.287 0.028 0.000 1.026 141 K CB 0.259 32.777 32.500 0.031 0.000 0.809 141 K HN 0.168 nan 8.250 nan 0.000 0.504 142 I N 2.662 123.278 120.570 0.075 0.000 2.416 142 I HA -0.027 4.143 4.170 -0.001 0.000 0.288 142 I C 0.295 176.456 176.117 0.073 0.000 1.051 142 I CA 0.014 61.377 61.300 0.105 0.000 1.375 142 I CB 0.830 38.935 38.000 0.174 0.000 1.407 142 I HN 0.150 nan 8.210 nan 0.000 0.516 143 D N 1.923 122.359 120.400 0.061 0.000 2.497 143 D HA 0.079 4.718 4.640 -0.001 0.000 0.256 143 D C -0.037 176.282 176.300 0.032 0.000 1.273 143 D CA -0.007 54.011 54.000 0.030 0.000 0.812 143 D CB 0.568 41.376 40.800 0.012 0.000 1.190 143 D HN 0.295 nan 8.370 nan 0.000 0.524 144 T N 0.870 115.461 114.554 0.062 0.000 2.912 144 T HA 0.533 4.882 4.350 -0.001 0.000 0.299 144 T C -1.416 173.348 174.700 0.106 0.000 1.052 144 T CA -0.662 61.474 62.100 0.061 0.000 0.996 144 T CB 2.270 71.162 68.868 0.039 0.000 1.070 144 T HN 0.095 nan 8.240 nan 0.000 0.465 145 L N 2.623 123.920 121.223 0.123 0.000 2.313 145 L HA 0.855 5.194 4.340 -0.001 0.000 0.283 145 L C -0.036 176.886 176.870 0.087 0.000 1.013 145 L CA 0.049 54.995 54.840 0.177 0.000 0.816 145 L CB 0.988 43.246 42.059 0.332 0.000 1.236 145 L HN 0.786 nan 8.230 nan 0.000 0.419 146 G N 5.877 114.710 108.800 0.055 0.000 2.513 146 G HA2 0.691 4.650 3.960 -0.001 0.000 0.317 146 G HA3 0.691 4.650 3.960 -0.001 0.000 0.317 146 G C -1.323 173.416 174.900 -0.268 0.000 1.277 146 G CA -0.465 44.530 45.100 -0.174 0.000 0.955 146 G HN 0.590 nan 8.290 nan 0.000 0.484 147 I N 1.652 121.924 120.570 -0.496 0.000 2.478 147 I HA 0.408 4.577 4.170 -0.001 0.000 0.287 147 I C -1.129 174.724 176.117 -0.441 0.000 1.042 147 I CA -0.686 60.465 61.300 -0.248 0.000 1.067 147 I CB 1.778 39.775 38.000 -0.006 0.000 1.233 147 I HN 0.437 nan 8.210 nan 0.000 0.431 148 Y N 3.374 123.775 120.300 0.168 0.000 2.634 148 Y HA 0.872 5.421 4.550 -0.002 0.000 0.340 148 Y C 0.781 176.777 175.900 0.161 0.000 1.058 148 Y CA -0.640 57.544 58.100 0.140 0.000 1.081 148 Y CB 1.735 40.267 38.460 0.120 0.000 1.295 148 Y HN 0.755 nan 8.280 nan 0.000 0.487 149 G N 0.767 109.749 108.800 0.303 0.000 2.582 149 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.222 149 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.222 149 G C -1.384 173.618 174.900 0.171 0.000 1.311 149 G CA -1.120 44.118 45.100 0.230 0.000 0.915 149 G HN 0.545 nan 8.290 nan 0.000 0.528 150 K N 0.060 120.559 120.400 0.165 0.000 2.206 150 K HA 0.558 4.877 4.320 -0.001 0.000 0.268 150 K C -0.452 176.162 176.600 0.024 0.000 1.111 150 K CA -0.217 56.120 56.287 0.084 0.000 0.955 150 K CB 1.402 33.940 32.500 0.063 0.000 1.406 150 K HN 0.871 nan 8.250 nan 0.000 0.427 151 V N 2.474 122.346 119.914 -0.070 0.000 3.077 151 V HA 0.290 4.409 4.120 -0.001 0.000 0.299 151 V C -1.891 174.107 176.094 -0.159 0.000 1.276 151 V CA -0.958 61.190 62.300 -0.254 0.000 0.993 151 V CB 2.402 33.780 31.823 -0.741 0.000 1.076 151 V HN 0.637 nan 8.190 nan 0.000 0.434 152 N N 5.925 124.531 118.700 -0.157 0.000 2.476 152 N HA 0.517 5.256 4.740 -0.001 0.000 0.257 152 N C -0.938 174.403 175.510 -0.281 0.000 0.970 152 N CA -0.378 52.592 53.050 -0.132 0.000 0.938 152 N CB 1.688 40.147 38.487 -0.048 0.000 1.144 152 N HN 0.507 nan 8.380 nan 0.000 0.500 153 I N 2.424 122.871 120.570 -0.205 0.000 2.331 153 I HA 0.162 4.332 4.170 -0.001 0.000 0.292 153 I C 1.331 177.370 176.117 -0.130 0.000 0.998 153 I CA -0.280 60.869 61.300 -0.251 0.000 1.267 153 I CB 0.772 38.667 38.000 -0.175 0.000 1.386 153 I HN 0.544 nan 8.210 nan 0.000 0.476 154 H N 3.080 122.070 119.070 -0.132 0.000 2.418 154 H HA 0.116 4.671 4.556 -0.001 0.000 0.300 154 H C 0.446 175.759 175.328 -0.026 0.000 1.041 154 H CA 0.236 56.240 56.048 -0.072 0.000 1.364 154 H CB 0.696 30.408 29.762 -0.083 0.000 1.439 154 H HN 0.674 nan 8.280 nan 0.000 0.540 155 S N 0.205 115.912 115.700 0.011 0.000 2.547 155 S HA 0.502 4.971 4.470 -0.001 0.000 0.270 155 S C -1.348 173.132 174.600 -0.201 0.000 1.150 155 S CA -1.003 57.135 58.200 -0.103 0.000 0.850 155 S CB 1.905 65.080 63.200 -0.042 0.000 1.118 155 S HN 0.142 nan 8.310 nan 0.000 0.461 156 I N 1.285 121.677 120.570 -0.296 0.000 2.499 156 I HA 0.738 4.907 4.170 -0.001 0.000 0.288 156 I C 0.282 176.187 176.117 -0.353 0.000 1.048 156 I CA -0.544 60.559 61.300 -0.329 0.000 1.062 156 I CB 2.193 39.989 38.000 -0.339 0.000 1.238 156 I HN 1.011 nan 8.210 nan 0.000 0.426 157 G N 4.789 113.326 108.800 -0.439 0.000 2.660 157 G HA2 0.801 4.760 3.960 -0.001 0.000 0.294 157 G HA3 0.801 4.760 3.960 -0.001 0.000 0.294 157 G C -1.690 172.891 174.900 -0.532 0.000 1.369 157 G CA -0.417 44.489 45.100 -0.324 0.000 0.912 157 G HN 0.310 nan 8.290 nan 0.000 0.479 158 F N -0.178 119.762 119.950 -0.017 0.000 2.577 158 F HA 0.757 5.284 4.527 -0.001 0.000 0.318 158 F C 0.398 176.205 175.800 0.013 0.000 1.065 158 F CA -0.898 57.108 58.000 0.009 0.000 0.929 158 F CB 2.983 41.994 39.000 0.017 0.000 1.237 158 F HN 0.444 nan 8.300 nan 0.000 0.468 159 S N 0.830 116.651 115.700 0.202 0.000 2.672 159 S HA 0.660 5.129 4.470 -0.001 0.000 0.291 159 S C -0.299 174.372 174.600 0.119 0.000 1.145 159 S CA -0.584 57.690 58.200 0.124 0.000 1.013 159 S CB 0.826 64.071 63.200 0.076 0.000 1.017 159 S HN 0.977 nan 8.310 nan 0.000 0.487 160 G N 4.174 113.030 108.800 0.093 0.000 2.569 160 G HA2 0.401 4.360 3.960 -0.001 0.000 0.249 160 G HA3 0.401 4.360 3.960 -0.001 0.000 0.249 160 G C -1.282 173.653 174.900 0.058 0.000 1.216 160 G CA -1.238 43.905 45.100 0.072 0.000 0.845 160 G HN 0.556 nan 8.290 nan 0.000 0.568 161 P HA -0.039 nan 4.420 nan 0.000 0.220 161 P C 1.217 178.535 177.300 0.030 0.000 1.148 161 P CA 0.930 64.054 63.100 0.039 0.000 0.803 161 P CB 0.417 32.137 31.700 0.034 0.000 0.782 162 S N -0.856 114.861 115.700 0.028 0.000 2.577 162 S HA 0.117 4.586 4.470 -0.001 0.000 0.219 162 S C 0.728 175.342 174.600 0.024 0.000 0.962 162 S CA -0.224 57.990 58.200 0.022 0.000 0.921 162 S CB -0.398 62.813 63.200 0.018 0.000 0.789 162 S HN 0.097 nan 8.310 nan 0.000 0.497 163 S N 2.121 117.839 115.700 0.030 0.000 2.563 163 S HA 0.474 4.944 4.470 -0.001 0.000 0.294 163 S C 0.724 175.340 174.600 0.025 0.000 1.279 163 S CA 0.240 58.458 58.200 0.031 0.000 1.069 163 S CB 0.569 63.792 63.200 0.039 0.000 0.828 163 S HN 0.688 nan 8.310 nan 0.000 0.497 164 G N 0.000 108.814 108.800 0.023 0.000 5.446 164 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 164 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 164 G CA 0.000 45.112 45.100 0.020 0.000 0.502 164 G HN 0.000 nan 8.290 nan 0.000 0.925