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 1rny_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 3.770 123.978 120.200 0.014 0.000 2.384 2 E HA 0.109 4.462 4.350 0.005 0.000 0.266 2 E C -0.224 176.391 176.600 0.025 0.000 1.012 2 E CA 0.203 56.614 56.400 0.018 0.000 0.901 2 E CB 0.792 30.501 29.700 0.016 0.000 0.967 2 E HN 0.350 nan 8.360 nan 0.000 0.435 3 T N 1.366 115.937 114.554 0.029 0.000 2.813 3 T HA 0.262 4.615 4.350 0.005 0.000 0.297 3 T C 1.205 175.934 174.700 0.048 0.000 1.036 3 T CA -0.161 61.959 62.100 0.034 0.000 1.044 3 T CB 1.431 70.318 68.868 0.031 0.000 0.993 3 T HN 0.533 nan 8.240 nan 0.000 0.535 4 A N 1.275 124.125 122.820 0.050 0.000 1.933 4 A HA 0.195 4.518 4.320 0.005 0.000 0.218 4 A C 2.648 180.294 177.584 0.104 0.000 1.175 4 A CA 1.715 53.796 52.037 0.073 0.000 0.628 4 A CB -1.502 17.532 19.000 0.058 0.000 0.814 4 A HN 1.228 nan 8.150 nan 0.000 0.444 5 A N -0.187 122.676 122.820 0.071 0.000 1.898 5 A HA 0.207 4.530 4.320 0.005 0.000 0.216 5 A C 2.485 180.148 177.584 0.131 0.000 1.181 5 A CA 1.943 54.026 52.037 0.077 0.000 0.620 5 A CB -0.947 18.068 19.000 0.025 0.000 0.819 5 A HN 1.021 nan 8.150 nan 0.000 0.442 6 A N -0.383 122.493 122.820 0.093 0.000 1.930 6 A HA -0.116 4.207 4.320 0.005 0.000 0.217 6 A C 2.119 179.754 177.584 0.085 0.000 1.175 6 A CA 1.860 53.947 52.037 0.082 0.000 0.627 6 A CB -0.386 18.644 19.000 0.050 0.000 0.815 6 A HN 0.542 nan 8.150 nan 0.000 0.443 7 K N -1.461 118.992 120.400 0.089 0.000 2.097 7 K HA -0.123 4.200 4.320 0.005 0.000 0.205 7 K C 1.768 178.404 176.600 0.059 0.000 1.050 7 K CA 1.387 57.706 56.287 0.053 0.000 0.938 7 K CB -0.311 32.224 32.500 0.058 0.000 0.718 7 K HN 0.396 nan 8.250 nan 0.000 0.442 8 F N 2.360 122.329 119.950 0.031 0.000 2.095 8 F HA -0.194 4.336 4.527 0.005 0.000 0.298 8 F C 1.769 177.603 175.800 0.056 0.000 1.104 8 F CA 1.868 59.930 58.000 0.103 0.000 1.232 8 F CB -0.049 39.031 39.000 0.134 0.000 0.987 8 F HN 0.125 nan 8.300 nan 0.000 0.475 9 E N -0.142 120.206 120.200 0.246 0.000 2.051 9 E HA -0.261 4.092 4.350 0.005 0.000 0.192 9 E C 2.335 178.927 176.600 -0.013 0.000 0.991 9 E CA 1.333 57.818 56.400 0.141 0.000 0.799 9 E CB -0.307 29.486 29.700 0.155 0.000 0.748 9 E HN 0.388 nan 8.360 nan 0.000 0.449 10 R N 0.908 121.387 120.500 -0.036 0.000 2.075 10 R HA -0.163 4.180 4.340 0.005 0.000 0.232 10 R C 2.191 178.390 176.300 -0.167 0.000 1.126 10 R CA 1.574 57.636 56.100 -0.065 0.000 0.963 10 R CB 0.075 30.344 30.300 -0.052 0.000 0.858 10 R HN 0.196 nan 8.270 nan 0.000 0.435 11 Q N -1.408 118.162 119.800 -0.384 0.000 2.187 11 Q HA -0.089 4.254 4.340 0.005 0.000 0.199 11 Q C 1.166 176.508 176.000 -1.097 0.000 0.957 11 Q CA 0.901 56.258 55.803 -0.745 0.000 0.857 11 Q CB 0.343 28.451 28.738 -1.051 0.000 0.929 11 Q HN 0.587 nan 8.270 nan 0.000 0.453 12 H N -1.822 116.893 119.070 -0.593 0.000 2.874 12 H HA 0.243 4.802 4.556 0.005 0.000 0.264 12 H C 0.201 175.365 175.328 -0.274 0.000 1.007 12 H CA 0.084 55.730 56.048 -0.669 0.000 1.207 12 H CB 0.761 29.910 29.762 -1.021 0.000 1.487 12 H HN 0.101 nan 8.280 nan 0.000 0.505 13 M N 1.330 120.921 119.600 -0.015 0.000 2.209 13 M HA 0.209 4.692 4.480 0.005 0.000 0.355 13 M C -0.442 175.931 176.300 0.123 0.000 1.171 13 M CA -0.267 55.080 55.300 0.078 0.000 1.069 13 M CB 1.621 34.278 32.600 0.095 0.000 1.622 13 M HN -0.037 nan 8.290 nan 0.000 0.459 14 D N 1.057 121.506 120.400 0.081 0.000 2.517 14 D HA 0.297 4.940 4.640 0.005 0.000 0.263 14 D C -0.091 176.285 176.300 0.127 0.000 1.233 14 D CA -0.022 54.027 54.000 0.082 0.000 0.849 14 D CB 0.719 41.559 40.800 0.065 0.000 1.261 14 D HN 0.427 nan 8.370 nan 0.000 0.516 15 S N -0.307 115.454 115.700 0.101 0.000 2.562 15 S HA -0.074 4.399 4.470 0.005 0.000 0.221 15 S C 1.876 176.532 174.600 0.093 0.000 0.975 15 S CA 0.604 58.866 58.200 0.103 0.000 0.918 15 S CB 0.122 63.368 63.200 0.076 0.000 0.772 15 S HN 0.539 nan 8.310 nan 0.000 0.531 16 S N 1.407 117.160 115.700 0.089 0.000 2.522 16 S HA 0.002 4.475 4.470 0.005 0.000 0.227 16 S C 0.890 175.522 174.600 0.054 0.000 0.986 16 S CA 0.365 58.600 58.200 0.060 0.000 0.929 16 S CB -0.427 62.799 63.200 0.043 0.000 0.769 16 S HN 0.520 nan 8.310 nan 0.000 0.529 17 T N -0.974 113.630 114.554 0.083 0.000 2.900 17 T HA 0.601 4.954 4.350 0.005 0.000 0.295 17 T C 0.700 175.363 174.700 -0.062 0.000 1.044 17 T CA -0.154 61.942 62.100 -0.007 0.000 0.995 17 T CB 1.856 70.692 68.868 -0.052 0.000 1.072 17 T HN 0.119 nan 8.240 nan 0.000 0.473 18 S N 0.698 116.314 115.700 -0.141 0.000 2.496 18 S HA 0.558 5.031 4.470 0.005 0.000 0.224 18 S C 0.835 175.238 174.600 -0.329 0.000 0.996 18 S CA 0.053 58.174 58.200 -0.132 0.000 0.927 18 S CB -0.291 62.859 63.200 -0.084 0.000 0.774 18 S HN 1.523 nan 8.310 nan 0.000 0.524 19 A N 0.222 122.684 122.820 -0.597 0.000 2.586 19 A HA 0.760 5.083 4.320 0.005 0.000 0.291 19 A C -0.718 176.363 177.584 -0.838 0.000 1.062 19 A CA -0.530 51.043 52.037 -0.774 0.000 0.666 19 A CB 0.109 18.901 19.000 -0.347 0.000 1.281 19 A HN 0.963 nan 8.150 nan 0.000 0.421 20 A N 1.278 123.616 122.820 -0.803 0.000 2.545 20 A HA 0.471 4.794 4.320 0.005 0.000 0.253 20 A C 1.416 178.753 177.584 -0.411 0.000 1.074 20 A CA 0.570 52.086 52.037 -0.868 0.000 0.760 20 A CB -0.685 17.940 19.000 -0.624 0.000 1.005 20 A HN 2.099 nan 8.150 nan 0.000 0.506 21 S N 3.203 118.728 115.700 -0.292 0.000 2.502 21 S HA -0.082 4.391 4.470 0.005 0.000 0.219 21 S C 1.185 175.760 174.600 -0.042 0.000 1.064 21 S CA 1.189 59.334 58.200 -0.091 0.000 1.173 21 S CB -0.991 62.230 63.200 0.035 0.000 1.118 21 S HN 1.519 nan 8.310 nan 0.000 0.406 22 S N 0.733 116.450 115.700 0.028 0.000 2.748 22 S HA 0.554 5.027 4.470 0.005 0.000 0.299 22 S C 0.986 175.624 174.600 0.063 0.000 1.119 22 S CA -0.194 58.026 58.200 0.033 0.000 0.997 22 S CB 1.169 64.394 63.200 0.043 0.000 1.223 22 S HN 0.713 nan 8.310 nan 0.000 0.541 23 S N -0.513 115.219 115.700 0.053 0.000 2.561 23 S HA 0.037 4.510 4.470 0.005 0.000 0.225 23 S C 1.023 175.678 174.600 0.092 0.000 0.977 23 S CA 0.317 58.558 58.200 0.069 0.000 0.926 23 S CB -0.824 62.405 63.200 0.049 0.000 0.769 23 S HN 0.732 nan 8.310 nan 0.000 0.533 24 N N -0.133 118.618 118.700 0.085 0.000 2.336 24 N HA 0.031 4.774 4.740 0.005 0.000 0.189 24 N C 1.097 176.646 175.510 0.064 0.000 1.113 24 N CA -0.024 53.066 53.050 0.068 0.000 0.858 24 N CB -0.048 38.462 38.487 0.037 0.000 0.970 24 N HN 0.524 nan 8.380 nan 0.000 0.471 25 Y N 1.337 121.623 120.300 -0.023 0.000 2.081 25 Y HA -0.350 4.203 4.550 0.006 0.000 0.280 25 Y C 2.474 178.326 175.900 -0.081 0.000 1.163 25 Y CA 1.847 59.911 58.100 -0.060 0.000 1.135 25 Y CB -0.568 37.858 38.460 -0.057 0.000 0.970 25 Y HN 0.114 nan 8.280 nan 0.000 0.498 26 c N 0.659 119.287 118.600 0.047 0.000 2.425 26 c HA -0.184 4.389 4.570 0.005 0.000 0.277 26 c C 2.406 176.408 174.090 -0.148 0.000 1.280 26 c CA 1.577 57.863 56.329 -0.071 0.000 1.744 26 c CB -1.721 40.862 42.510 0.122 0.000 1.989 26 c HN 0.673 nan 8.230 nan 0.000 0.491 27 N N 0.641 119.338 118.700 -0.006 0.000 2.188 27 N HA -0.183 4.560 4.740 0.005 0.000 0.184 27 N C 1.993 177.458 175.510 -0.075 0.000 1.018 27 N CA 1.277 54.353 53.050 0.043 0.000 0.858 27 N CB -0.237 38.297 38.487 0.079 0.000 0.989 27 N HN 0.739 nan 8.380 nan 0.000 0.426 28 Q N 0.127 119.832 119.800 -0.159 0.000 2.137 28 Q HA -0.011 4.332 4.340 0.005 0.000 0.198 28 Q C 1.667 177.493 176.000 -0.291 0.000 0.960 28 Q CA 0.885 56.573 55.803 -0.192 0.000 0.847 28 Q CB -0.054 28.582 28.738 -0.170 0.000 0.915 28 Q HN 0.316 nan 8.270 nan 0.000 0.448 29 M N 0.053 119.350 119.600 -0.505 0.000 2.254 29 M HA 0.027 4.510 4.480 0.005 0.000 0.265 29 M C 2.064 178.200 176.300 -0.273 0.000 1.066 29 M CA 0.974 55.925 55.300 -0.582 0.000 1.123 29 M CB -0.545 31.300 32.600 -1.258 0.000 1.388 29 M HN 0.287 nan 8.290 nan 0.000 0.425 30 M N -0.158 119.305 119.600 -0.228 0.000 2.229 30 M HA -0.152 4.331 4.480 0.005 0.000 0.264 30 M C 2.050 178.301 176.300 -0.083 0.000 1.063 30 M CA 1.440 56.639 55.300 -0.168 0.000 1.114 30 M CB -1.095 31.211 32.600 -0.491 0.000 1.387 30 M HN 0.254 nan 8.290 nan 0.000 0.420 31 K N 0.272 120.626 120.400 -0.077 0.000 2.021 31 K HA -0.080 4.243 4.320 0.005 0.000 0.205 31 K C 2.102 178.674 176.600 -0.045 0.000 1.047 31 K CA 1.569 57.837 56.287 -0.032 0.000 0.943 31 K CB 0.030 32.513 32.500 -0.027 0.000 0.725 31 K HN 0.309 nan 8.250 nan 0.000 0.439 32 S N 0.301 115.952 115.700 -0.083 0.000 2.442 32 S HA -0.043 4.430 4.470 0.005 0.000 0.236 32 S C 1.493 176.059 174.600 -0.057 0.000 1.007 32 S CA 0.564 58.718 58.200 -0.076 0.000 0.965 32 S CB -0.085 63.049 63.200 -0.110 0.000 0.773 32 S HN 0.195 nan 8.310 nan 0.000 0.504 33 R N 1.544 122.017 120.500 -0.046 0.000 2.388 33 R HA 0.281 4.624 4.340 0.005 0.000 0.247 33 R C -0.130 176.157 176.300 -0.023 0.000 0.931 33 R CA -0.095 55.994 56.100 -0.018 0.000 1.082 33 R CB -1.070 29.252 30.300 0.037 0.000 1.135 33 R HN 0.437 nan 8.270 nan 0.000 0.525 34 N N 0.782 119.471 118.700 -0.018 0.000 2.740 34 N HA -0.193 4.550 4.740 0.005 0.000 0.248 34 N C 0.195 175.701 175.510 -0.007 0.000 1.062 34 N CA 0.551 53.598 53.050 -0.006 0.000 0.704 34 N CB -1.400 37.083 38.487 -0.006 0.000 0.968 34 N HN 0.300 nan 8.380 nan 0.000 0.547 35 L N -0.535 120.682 121.223 -0.010 0.000 2.640 35 L HA 0.107 4.450 4.340 0.005 0.000 0.230 35 L C 1.692 178.589 176.870 0.045 0.000 1.123 35 L CA 1.013 55.844 54.840 -0.016 0.000 0.900 35 L CB 0.272 42.289 42.059 -0.070 0.000 1.146 35 L HN 0.306 nan 8.230 nan 0.000 0.484 36 T N -5.647 108.961 114.554 0.091 0.000 3.091 36 T HA 0.080 4.433 4.350 0.005 0.000 0.277 36 T C 1.386 176.244 174.700 0.263 0.000 0.996 36 T CA -0.286 61.933 62.100 0.198 0.000 0.897 36 T CB 0.497 69.498 68.868 0.222 0.000 1.109 36 T HN -0.094 nan 8.240 nan 0.000 0.534 37 K N 2.286 122.775 120.400 0.148 0.000 1.978 37 K HA -0.120 4.203 4.320 0.005 0.000 0.214 37 K C 1.457 178.144 176.600 0.145 0.000 1.049 37 K CA 2.214 58.585 56.287 0.141 0.000 0.939 37 K CB -0.600 31.937 32.500 0.062 0.000 0.721 37 K HN 0.208 nan 8.250 nan 0.000 0.441 38 D N -1.111 119.279 120.400 -0.017 0.000 2.301 38 D HA 0.100 4.743 4.640 0.005 0.000 0.206 38 D C -0.138 175.780 176.300 -0.635 0.000 0.979 38 D CA 0.477 54.370 54.000 -0.179 0.000 0.874 38 D CB 0.403 41.129 40.800 -0.122 0.000 0.968 38 D HN 0.324 nan 8.370 nan 0.000 0.510 39 R N -2.006 118.167 120.500 -0.544 0.000 2.826 39 R HA 0.517 4.860 4.340 0.005 0.000 0.269 39 R C -1.473 174.772 176.300 -0.092 0.000 1.031 39 R CA -0.746 54.968 56.100 -0.644 0.000 0.900 39 R CB 0.429 30.517 30.300 -0.353 0.000 1.318 39 R HN -0.202 nan 8.270 nan 0.000 0.447 40 c N 1.290 119.916 118.600 0.043 0.000 2.246 40 c HA 0.460 5.033 4.570 0.005 0.000 0.329 40 c C 0.056 174.233 174.090 0.145 0.000 1.221 40 c CA -0.519 55.921 56.329 0.185 0.000 1.697 40 c CB -0.121 42.474 42.510 0.142 0.000 2.312 40 c HN 0.652 nan 8.230 nan 0.000 0.509 41 K N 4.852 125.362 120.400 0.184 0.000 2.412 41 K HA 0.094 4.417 4.320 0.005 0.000 0.281 41 K C -1.309 175.420 176.600 0.215 0.000 1.027 41 K CA -0.793 55.567 56.287 0.123 0.000 0.989 41 K CB 0.956 33.490 32.500 0.056 0.000 0.935 41 K HN 0.372 nan 8.250 nan 0.000 0.475 42 P HA -0.078 nan 4.420 nan 0.000 0.216 42 P C -0.197 177.211 177.300 0.180 0.000 1.153 42 P CA 0.596 63.773 63.100 0.128 0.000 0.844 42 P CB 0.299 32.036 31.700 0.062 0.000 0.787 43 V N -0.503 119.489 119.914 0.131 0.000 2.841 43 V HA 0.567 4.690 4.120 0.005 0.000 0.310 43 V C -0.796 175.306 176.094 0.013 0.000 1.090 43 V CA -0.572 61.786 62.300 0.097 0.000 0.930 43 V CB 1.939 33.803 31.823 0.067 0.000 1.014 43 V HN 0.002 nan 8.190 nan 0.000 0.425 44 N N 0.767 119.433 118.700 -0.058 0.000 2.516 44 N HA 0.496 5.239 4.740 0.005 0.000 0.268 44 N C -1.250 174.064 175.510 -0.328 0.000 1.096 44 N CA -0.272 52.645 53.050 -0.222 0.000 0.954 44 N CB 2.259 40.531 38.487 -0.359 0.000 1.676 44 N HN 0.648 nan 8.380 nan 0.000 0.490 45 T N 2.575 116.837 114.554 -0.488 0.000 2.824 45 T HA 0.540 4.893 4.350 0.005 0.000 0.280 45 T C -0.868 173.440 174.700 -0.652 0.000 0.995 45 T CA -0.142 61.615 62.100 -0.572 0.000 1.009 45 T CB 0.291 68.556 68.868 -1.005 0.000 0.955 45 T HN 0.242 nan 8.240 nan 0.000 0.452 46 F N 1.567 121.356 119.950 -0.269 0.000 2.443 46 F HA 0.555 5.084 4.527 0.004 0.000 0.335 46 F C 0.020 175.579 175.800 -0.400 0.000 1.104 46 F CA -0.976 56.858 58.000 -0.276 0.000 1.013 46 F CB 1.477 40.388 39.000 -0.148 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.544 123.358 119.914 -0.167 0.000 2.370 47 V HA 0.229 4.352 4.120 0.005 0.000 0.283 47 V C -0.126 175.839 176.094 -0.216 0.000 1.023 47 V CA -0.810 61.403 62.300 -0.144 0.000 0.857 47 V CB 0.956 32.799 31.823 0.034 0.000 0.985 47 V HN 0.655 nan 8.190 nan 0.000 0.443 48 H N 4.094 123.206 119.070 0.070 0.000 2.483 48 H HA 0.472 5.031 4.556 0.005 0.000 0.224 48 H C -0.234 175.119 175.328 0.042 0.000 1.690 48 H CA -0.201 55.872 56.048 0.043 0.000 1.217 48 H CB 0.386 30.143 29.762 -0.008 0.000 1.619 48 H HN 0.636 nan 8.280 nan 0.000 0.528 49 E N 0.752 121.021 120.200 0.115 0.000 2.410 49 E HA 0.228 4.581 4.350 0.005 0.000 0.269 49 E C 0.006 176.658 176.600 0.086 0.000 0.937 49 E CA -0.798 55.659 56.400 0.095 0.000 0.793 49 E CB 1.977 31.728 29.700 0.085 0.000 1.314 49 E HN 0.340 nan 8.360 nan 0.000 0.447 50 S N 0.122 115.865 115.700 0.072 0.000 2.593 50 S HA 0.051 4.524 4.470 0.005 0.000 0.269 50 S C 1.177 175.822 174.600 0.074 0.000 1.334 50 S CA -0.560 57.680 58.200 0.066 0.000 1.015 50 S CB 0.650 63.881 63.200 0.052 0.000 0.912 50 S HN 0.523 nan 8.310 nan 0.000 0.541 51 L N 2.266 123.534 121.223 0.075 0.000 2.042 51 L HA 0.007 4.350 4.340 0.005 0.000 0.210 51 L C 2.602 179.508 176.870 0.060 0.000 1.076 51 L CA 2.472 57.363 54.840 0.084 0.000 0.749 51 L CB -1.711 40.396 42.059 0.079 0.000 0.893 51 L HN 0.954 nan 8.230 nan 0.000 0.432 52 A N -0.935 121.912 122.820 0.044 0.000 1.940 52 A HA -0.234 4.089 4.320 0.005 0.000 0.219 52 A C 1.995 179.595 177.584 0.027 0.000 1.176 52 A CA 1.966 54.020 52.037 0.029 0.000 0.631 52 A CB -0.818 18.198 19.000 0.027 0.000 0.814 52 A HN 0.550 nan 8.150 nan 0.000 0.446 53 D N -0.595 119.828 120.400 0.039 0.000 2.183 53 D HA -0.054 4.589 4.640 0.005 0.000 0.203 53 D C 2.030 178.350 176.300 0.034 0.000 0.969 53 D CA 1.139 55.162 54.000 0.038 0.000 0.842 53 D CB -0.232 40.597 40.800 0.049 0.000 0.957 53 D HN 0.225 nan 8.370 nan 0.000 0.484 54 V N 0.769 120.715 119.914 0.055 0.000 2.358 54 V HA -0.218 3.905 4.120 0.005 0.000 0.246 54 V C 2.412 178.497 176.094 -0.015 0.000 1.047 54 V CA 1.434 63.771 62.300 0.061 0.000 1.035 54 V CB -0.453 31.464 31.823 0.157 0.000 0.658 54 V HN 0.179 nan 8.190 nan 0.000 0.452 55 Q N -0.075 119.711 119.800 -0.024 0.000 2.135 55 Q HA -0.177 4.166 4.340 0.005 0.000 0.204 55 Q C 2.282 178.223 176.000 -0.097 0.000 0.981 55 Q CA 1.699 57.451 55.803 -0.084 0.000 0.856 55 Q CB -0.395 28.312 28.738 -0.051 0.000 0.902 55 Q HN 0.674 nan 8.270 nan 0.000 0.425 56 A N 0.174 122.960 122.820 -0.057 0.000 2.172 56 A HA -0.071 4.252 4.320 0.005 0.000 0.216 56 A C 2.122 179.642 177.584 -0.108 0.000 1.154 56 A CA 0.692 52.693 52.037 -0.061 0.000 0.701 56 A CB -0.259 18.732 19.000 -0.016 0.000 0.789 56 A HN 0.204 nan 8.150 nan 0.000 0.465 57 V N -1.059 118.781 119.914 -0.123 0.000 2.626 57 V HA -0.275 3.848 4.120 0.005 0.000 0.252 57 V C 2.258 178.205 176.094 -0.245 0.000 1.067 57 V CA 1.712 63.919 62.300 -0.156 0.000 1.081 57 V CB -1.082 30.679 31.823 -0.103 0.000 0.686 57 V HN 0.717 nan 8.190 nan 0.000 0.468 58 c N 0.810 119.208 118.600 -0.336 0.000 2.443 58 c HA -0.037 4.536 4.570 0.005 0.000 0.290 58 c C 2.496 176.166 174.090 -0.699 0.000 1.476 58 c CA 1.121 57.057 56.329 -0.655 0.000 1.772 58 c CB -1.548 40.638 42.510 -0.541 0.000 1.714 58 c HN 0.732 nan 8.230 nan 0.000 0.562 59 S N -1.494 114.002 115.700 -0.340 0.000 2.593 59 S HA 0.211 4.684 4.470 0.005 0.000 0.236 59 S C 0.406 174.951 174.600 -0.091 0.000 0.991 59 S CA -0.379 57.715 58.200 -0.177 0.000 0.963 59 S CB 0.019 63.175 63.200 -0.073 0.000 0.865 59 S HN 0.702 nan 8.310 nan 0.000 0.488 60 Q N 1.093 120.792 119.800 -0.169 0.000 3.028 60 Q HA 0.424 4.767 4.340 0.005 0.000 0.204 60 Q C -0.524 175.421 176.000 -0.093 0.000 1.155 60 Q CA -0.785 54.794 55.803 -0.373 0.000 0.447 60 Q CB 0.082 28.296 28.738 -0.874 0.000 5.412 60 Q HN 0.139 nan 8.270 nan 0.000 0.322 61 K N 2.204 122.468 120.400 -0.226 0.000 2.349 61 K HA 0.043 4.366 4.320 0.005 0.000 0.289 61 K C -0.665 175.925 176.600 -0.016 0.000 1.064 61 K CA 0.229 56.526 56.287 0.017 0.000 0.947 61 K CB -0.038 32.479 32.500 0.028 0.000 1.007 61 K HN 0.390 nan 8.250 nan 0.000 0.478 62 N N 4.238 122.897 118.700 -0.067 0.000 2.411 62 N HA 0.199 4.942 4.740 0.005 0.000 0.259 62 N C -0.748 174.600 175.510 -0.269 0.000 1.103 62 N CA -0.388 52.416 53.050 -0.411 0.000 0.954 62 N CB 0.532 38.853 38.487 -0.276 0.000 1.085 62 N HN 0.350 nan 8.380 nan 0.000 0.485 63 V N 0.494 120.217 119.914 -0.317 0.000 3.141 63 V HA 0.814 4.937 4.120 0.005 0.000 0.312 63 V C -0.010 175.974 176.094 -0.183 0.000 1.157 63 V CA -1.253 60.932 62.300 -0.191 0.000 1.041 63 V CB 0.934 32.668 31.823 -0.148 0.000 1.071 63 V HN 0.658 nan 8.190 nan 0.000 0.441 64 A N 0.332 123.083 122.820 -0.116 0.000 2.407 64 A HA 0.570 4.893 4.320 0.005 0.000 0.248 64 A C 0.374 177.911 177.584 -0.078 0.000 1.082 64 A CA -0.100 51.884 52.037 -0.089 0.000 0.785 64 A CB -0.110 18.855 19.000 -0.059 0.000 1.020 64 A HN 1.146 nan 8.150 nan 0.000 0.489 65 c N 1.323 119.888 118.600 -0.058 0.000 2.520 65 c HA 0.248 4.821 4.570 0.005 0.000 0.376 65 c C 2.030 176.113 174.090 -0.011 0.000 1.268 65 c CA -0.554 55.761 56.329 -0.025 0.000 2.414 65 c CB 0.538 43.050 42.510 0.002 0.000 2.521 65 c HN 1.037 nan 8.230 nan 0.000 0.618 66 K N 1.480 121.888 120.400 0.013 0.000 2.152 66 K HA -0.162 4.161 4.320 0.005 0.000 0.206 66 K C 1.392 177.996 176.600 0.007 0.000 1.048 66 K CA 1.800 58.095 56.287 0.014 0.000 0.933 66 K CB -0.168 32.353 32.500 0.036 0.000 0.721 66 K HN 0.772 nan 8.250 nan 0.000 0.447 67 N N -0.444 118.259 118.700 0.005 0.000 2.449 67 N HA -0.015 4.728 4.740 0.005 0.000 0.191 67 N C 0.913 176.414 175.510 -0.016 0.000 1.161 67 N CA 0.991 54.035 53.050 -0.010 0.000 0.863 67 N CB 0.470 38.940 38.487 -0.028 0.000 0.980 67 N HN 0.226 nan 8.380 nan 0.000 0.458 68 G N -0.903 107.886 108.800 -0.017 0.000 2.176 68 G HA2 -0.310 3.653 3.960 0.005 0.000 0.253 68 G HA3 -0.310 3.653 3.960 0.005 0.000 0.253 68 G C -0.193 174.692 174.900 -0.025 0.000 0.979 68 G CA 0.182 45.269 45.100 -0.021 0.000 0.641 68 G HN 0.513 nan 8.290 nan 0.000 0.530 69 Q N 0.226 120.010 119.800 -0.026 0.000 2.417 69 Q HA 0.469 4.812 4.340 0.005 0.000 0.241 69 Q C 1.339 177.316 176.000 -0.037 0.000 1.008 69 Q CA 0.736 56.524 55.803 -0.025 0.000 0.901 69 Q CB 0.596 29.321 28.738 -0.023 0.000 1.259 69 Q HN 0.469 nan 8.270 nan 0.000 0.489 70 T N -2.290 112.243 114.554 -0.035 0.000 3.243 70 T HA 0.131 4.484 4.350 0.005 0.000 0.264 70 T C 0.080 174.730 174.700 -0.084 0.000 1.000 70 T CA -0.382 61.678 62.100 -0.067 0.000 0.901 70 T CB -0.799 68.037 68.868 -0.052 0.000 1.083 70 T HN 0.717 nan 8.240 nan 0.000 0.559 71 N N -0.293 118.381 118.700 -0.042 0.000 2.458 71 N HA 0.346 5.089 4.740 0.005 0.000 0.274 71 N C -0.395 175.097 175.510 -0.030 0.000 1.242 71 N CA -0.662 52.411 53.050 0.038 0.000 0.904 71 N CB 0.027 38.608 38.487 0.158 0.000 1.206 71 N HN 0.164 nan 8.380 nan 0.000 0.510 72 c N 0.602 119.054 118.600 -0.245 0.000 2.366 72 c HA 0.504 5.077 4.570 0.005 0.000 0.345 72 c C -0.872 172.884 174.090 -0.557 0.000 1.209 72 c CA -0.266 55.930 56.329 -0.222 0.000 2.050 72 c CB -0.334 42.088 42.510 -0.147 0.000 2.359 72 c HN 0.448 nan 8.230 nan 0.000 0.527 73 Y N 0.973 121.200 120.300 -0.122 0.000 2.457 73 Y HA 0.454 5.007 4.550 0.005 0.000 0.343 73 Y C -0.048 175.756 175.900 -0.160 0.000 0.994 73 Y CA -0.427 57.595 58.100 -0.131 0.000 1.031 73 Y CB 1.236 39.610 38.460 -0.142 0.000 1.246 73 Y HN 0.614 nan 8.280 nan 0.000 0.449 74 Q N 2.305 122.072 119.800 -0.054 0.000 2.290 74 Q HA 0.485 4.828 4.340 0.005 0.000 0.259 74 Q C -0.468 175.474 176.000 -0.097 0.000 0.941 74 Q CA -0.814 54.943 55.803 -0.076 0.000 0.912 74 Q CB 1.140 29.824 28.738 -0.090 0.000 1.244 74 Q HN 0.793 nan 8.270 nan 0.000 0.441 75 S N 3.221 118.897 115.700 -0.040 0.000 2.560 75 S HA 0.011 4.484 4.470 0.005 0.000 0.284 75 S C 0.376 175.045 174.600 0.115 0.000 1.327 75 S CA -0.267 57.916 58.200 -0.028 0.000 1.055 75 S CB 0.351 63.582 63.200 0.051 0.000 0.868 75 S HN 0.672 nan 8.310 nan 0.000 0.506 76 Y N 2.129 122.515 120.300 0.144 0.000 2.242 76 Y HA 0.040 4.593 4.550 0.005 0.000 0.291 76 Y C 1.927 177.965 175.900 0.230 0.000 1.137 76 Y CA 0.794 58.980 58.100 0.145 0.000 1.181 76 Y CB -0.845 37.667 38.460 0.086 0.000 0.989 76 Y HN 0.899 nan 8.280 nan 0.000 0.527 77 S N -1.039 114.849 115.700 0.314 0.000 2.766 77 S HA 0.534 5.007 4.470 0.005 0.000 0.307 77 S C 0.091 174.643 174.600 -0.080 0.000 1.121 77 S CA -0.498 57.788 58.200 0.142 0.000 0.980 77 S CB 1.581 64.837 63.200 0.094 0.000 1.159 77 S HN 0.203 nan 8.310 nan 0.000 0.546 78 T N -0.685 113.716 114.554 -0.256 0.000 2.899 78 T HA 0.634 4.987 4.350 0.005 0.000 0.284 78 T C -0.109 174.529 174.700 -0.104 0.000 1.004 78 T CA -0.692 61.208 62.100 -0.334 0.000 1.043 78 T CB 0.152 68.836 68.868 -0.306 0.000 1.013 78 T HN 0.660 nan 8.240 nan 0.000 0.518 79 M N 1.447 121.018 119.600 -0.047 0.000 2.644 79 M HA 0.407 4.890 4.480 0.005 0.000 0.304 79 M C 0.137 176.462 176.300 0.041 0.000 1.215 79 M CA -0.960 54.352 55.300 0.020 0.000 0.871 79 M CB 2.569 35.203 32.600 0.057 0.000 1.740 79 M HN 0.748 nan 8.290 nan 0.000 0.464 80 S N 3.199 118.941 115.700 0.071 0.000 2.481 80 S HA 0.566 5.039 4.470 0.005 0.000 0.276 80 S C -0.618 174.086 174.600 0.173 0.000 1.247 80 S CA -0.626 57.638 58.200 0.107 0.000 1.053 80 S CB -0.291 62.979 63.200 0.116 0.000 0.925 80 S HN 0.564 nan 8.310 nan 0.000 0.491 81 I N 1.778 122.440 120.570 0.153 0.000 3.074 81 I HA 0.703 4.876 4.170 0.005 0.000 0.310 81 I C -1.095 175.103 176.117 0.135 0.000 1.153 81 I CA -0.797 60.568 61.300 0.109 0.000 0.993 81 I CB 2.365 40.399 38.000 0.057 0.000 1.237 81 I HN 0.355 nan 8.210 nan 0.000 0.443 82 T N 2.015 116.636 114.554 0.111 0.000 2.840 82 T HA 0.288 4.641 4.350 0.005 0.000 0.287 82 T C -1.040 173.737 174.700 0.127 0.000 0.991 82 T CA -0.176 62.012 62.100 0.147 0.000 0.964 82 T CB 1.178 70.170 68.868 0.207 0.000 0.954 82 T HN 0.762 nan 8.240 nan 0.000 0.438 83 D N 1.657 122.113 120.400 0.093 0.000 2.264 83 D HA 0.400 5.043 4.640 0.005 0.000 0.250 83 D C -0.700 175.675 176.300 0.126 0.000 1.113 83 D CA -0.321 53.720 54.000 0.067 0.000 0.871 83 D CB 0.551 41.385 40.800 0.056 0.000 1.167 83 D HN 0.465 nan 8.370 nan 0.000 0.447 84 c N 4.659 123.330 118.600 0.120 0.000 2.301 84 c HA 0.656 5.229 4.570 0.005 0.000 0.323 84 c C -0.104 174.123 174.090 0.228 0.000 1.265 84 c CA -0.779 55.651 56.329 0.168 0.000 1.503 84 c CB -0.014 42.541 42.510 0.075 0.000 2.195 84 c HN 0.648 nan 8.230 nan 0.000 0.477 85 R N 1.926 122.623 120.500 0.328 0.000 2.538 85 R HA 0.306 4.649 4.340 0.005 0.000 0.292 85 R C -0.533 175.876 176.300 0.182 0.000 1.008 85 R CA -0.336 55.917 56.100 0.257 0.000 0.896 85 R CB 1.137 31.518 30.300 0.134 0.000 1.187 85 R HN 0.810 nan 8.270 nan 0.000 0.440 86 E N 1.609 121.809 120.200 0.000 0.000 2.442 86 E HA -0.018 4.335 4.350 0.005 0.000 0.262 86 E C -0.154 176.365 176.600 -0.135 0.000 1.004 86 E CA 0.561 56.768 56.400 -0.322 0.000 0.928 86 E CB 0.783 30.307 29.700 -0.293 0.000 0.937 86 E HN 0.595 nan 8.360 nan 0.000 0.446 87 T N -0.113 114.350 114.554 -0.152 0.000 2.899 87 T HA 0.249 4.602 4.350 0.005 0.000 0.284 87 T C 1.386 176.048 174.700 -0.062 0.000 1.004 87 T CA -0.443 61.616 62.100 -0.068 0.000 1.043 87 T CB 1.577 70.416 68.868 -0.049 0.000 1.013 87 T HN 0.497 nan 8.240 nan 0.000 0.518 88 G N 0.770 109.550 108.800 -0.033 0.000 2.475 88 G HA2 -0.186 3.777 3.960 0.005 0.000 0.220 88 G HA3 -0.186 3.777 3.960 0.005 0.000 0.220 88 G C 1.169 176.050 174.900 -0.031 0.000 1.125 88 G CA 0.822 45.907 45.100 -0.026 0.000 0.755 88 G HN 1.042 nan 8.290 nan 0.000 0.565 89 S N -0.595 115.084 115.700 -0.035 0.000 2.526 89 S HA 0.513 4.986 4.470 0.005 0.000 0.247 89 S C 0.285 174.855 174.600 -0.050 0.000 1.076 89 S CA -0.168 58.012 58.200 -0.034 0.000 1.105 89 S CB 0.617 63.801 63.200 -0.025 0.000 0.793 89 S HN 0.169 nan 8.310 nan 0.000 0.458 90 S N 2.576 118.233 115.700 -0.071 0.000 2.489 90 S HA 0.600 5.073 4.470 0.005 0.000 0.291 90 S C -0.739 173.830 174.600 -0.052 0.000 1.151 90 S CA -0.673 57.469 58.200 -0.096 0.000 1.082 90 S CB 0.336 63.423 63.200 -0.189 0.000 1.019 90 S HN 0.553 nan 8.310 nan 0.000 0.492 91 K N 4.070 124.452 120.400 -0.030 0.000 2.652 91 K HA 0.177 4.500 4.320 0.005 0.000 0.249 91 K C -1.320 175.302 176.600 0.036 0.000 0.986 91 K CA -0.687 55.607 56.287 0.011 0.000 0.867 91 K CB 0.019 32.520 32.500 0.003 0.000 1.201 91 K HN 0.630 nan 8.250 nan 0.000 0.450 92 Y N 5.386 125.671 120.300 -0.024 0.000 2.712 92 Y HA 0.006 4.556 4.550 -0.000 0.000 0.333 92 Y C -0.903 174.993 175.900 -0.006 0.000 1.225 92 Y CA -0.537 57.558 58.100 -0.008 0.000 1.499 92 Y CB 0.805 39.265 38.460 0.000 0.000 1.288 92 Y HN 0.555 nan 8.280 nan 0.000 0.575 93 P HA 0.018 nan 4.420 nan 0.000 0.253 93 P C -1.072 175.996 177.300 -0.387 0.000 1.260 93 P CA 0.440 62.909 63.100 -1.051 0.000 0.800 93 P CB -0.021 31.112 31.700 -0.946 0.000 1.162 94 N N 0.285 118.874 118.700 -0.186 0.000 3.034 94 N HA 0.149 4.892 4.740 0.005 0.000 0.265 94 N C -0.352 175.128 175.510 -0.050 0.000 1.166 94 N CA -0.345 52.648 53.050 -0.094 0.000 1.081 94 N CB -0.259 38.187 38.487 -0.069 0.000 1.378 94 N HN 0.082 nan 8.380 nan 0.000 0.520 95 c N 1.662 120.255 118.600 -0.011 0.000 2.632 95 c HA 0.619 5.192 4.570 0.005 0.000 0.415 95 c C 0.959 175.015 174.090 -0.056 0.000 1.332 95 c CA -0.678 55.643 56.329 -0.013 0.000 1.874 95 c CB -1.090 41.523 42.510 0.172 0.000 2.596 95 c HN 0.633 nan 8.230 nan 0.000 0.590 96 A N 3.359 126.036 122.820 -0.239 0.000 2.393 96 A HA 0.825 5.148 4.320 0.005 0.000 0.306 96 A C -1.432 175.948 177.584 -0.341 0.000 1.050 96 A CA -0.361 51.591 52.037 -0.143 0.000 0.724 96 A CB 0.742 19.691 19.000 -0.084 0.000 1.248 96 A HN 0.799 nan 8.150 nan 0.000 0.424 97 Y N 0.550 120.869 120.300 0.032 0.000 2.536 97 Y HA 0.545 5.098 4.550 0.004 0.000 0.347 97 Y C 0.267 176.196 175.900 0.048 0.000 1.000 97 Y CA -0.637 57.489 58.100 0.044 0.000 1.051 97 Y CB 2.261 40.755 38.460 0.057 0.000 1.259 97 Y HN 0.667 nan 8.280 nan 0.000 0.468 98 K N 1.517 122.036 120.400 0.198 0.000 2.211 98 K HA 0.423 4.746 4.320 0.005 0.000 0.275 98 K C -1.082 175.619 176.600 0.169 0.000 1.024 98 K CA -0.318 56.053 56.287 0.139 0.000 0.887 98 K CB 0.792 33.348 32.500 0.093 0.000 1.084 98 K HN 0.714 nan 8.250 nan 0.000 0.463 99 T N 3.084 117.727 114.554 0.149 0.000 2.767 99 T HA 0.229 4.582 4.350 0.005 0.000 0.288 99 T C -0.738 174.023 174.700 0.102 0.000 0.963 99 T CA -0.266 61.927 62.100 0.156 0.000 1.019 99 T CB 1.191 70.159 68.868 0.167 0.000 0.923 99 T HN 0.505 nan 8.240 nan 0.000 0.468 100 T N 3.700 118.310 114.554 0.093 0.000 2.864 100 T HA 0.325 4.678 4.350 0.005 0.000 0.299 100 T C -0.393 174.335 174.700 0.048 0.000 1.011 100 T CA -0.761 61.376 62.100 0.061 0.000 0.975 100 T CB 1.504 70.408 68.868 0.059 0.000 0.962 100 T HN 0.420 nan 8.240 nan 0.000 0.448 101 Q N 2.496 122.305 119.800 0.016 0.000 2.288 101 Q HA 0.715 5.058 4.340 0.005 0.000 0.254 101 Q C -0.771 175.236 176.000 0.011 0.000 0.932 101 Q CA -0.160 55.641 55.803 -0.005 0.000 0.902 101 Q CB 0.758 29.461 28.738 -0.058 0.000 1.203 101 Q HN 0.909 nan 8.270 nan 0.000 0.415 102 A N 3.924 126.759 122.820 0.025 0.000 2.599 102 A HA 0.679 5.002 4.320 0.005 0.000 0.290 102 A C -1.479 176.121 177.584 0.027 0.000 1.101 102 A CA -0.865 51.187 52.037 0.025 0.000 0.674 102 A CB 1.505 20.527 19.000 0.037 0.000 1.277 102 A HN 0.758 nan 8.150 nan 0.000 0.419 103 N N 0.253 118.962 118.700 0.015 0.000 2.531 103 N HA 0.504 5.247 4.740 0.005 0.000 0.268 103 N C -0.858 174.639 175.510 -0.022 0.000 1.023 103 N CA -0.401 52.649 53.050 -0.001 0.000 0.896 103 N CB 0.768 39.247 38.487 -0.014 0.000 1.233 103 N HN 0.666 nan 8.380 nan 0.000 0.512 104 K N 0.614 121.000 120.400 -0.023 0.000 2.533 104 K HA 0.388 4.711 4.320 0.005 0.000 0.284 104 K C -1.185 175.371 176.600 -0.073 0.000 1.025 104 K CA -0.810 55.448 56.287 -0.048 0.000 0.900 104 K CB 1.136 33.669 32.500 0.055 0.000 1.519 104 K HN 0.306 nan 8.250 nan 0.000 0.432 105 H N 0.706 119.804 119.070 0.046 0.000 2.652 105 H HA 0.298 4.857 4.556 0.005 0.000 0.349 105 H C 0.125 175.460 175.328 0.013 0.000 1.099 105 H CA -0.182 55.884 56.048 0.030 0.000 1.417 105 H CB 0.596 30.369 29.762 0.018 0.000 1.457 105 H HN 0.499 nan 8.280 nan 0.000 0.568 106 I N 0.026 120.653 120.570 0.096 0.000 2.607 106 I HA 0.535 4.708 4.170 0.005 0.000 0.305 106 I C -0.929 175.086 176.117 -0.169 0.000 0.995 106 I CA -1.039 60.236 61.300 -0.042 0.000 1.148 106 I CB 1.424 39.441 38.000 0.029 0.000 1.323 106 I HN 0.288 nan 8.210 nan 0.000 0.461 107 I N 5.747 126.084 120.570 -0.388 0.000 2.447 107 I HA 0.500 4.673 4.170 0.005 0.000 0.287 107 I C -0.252 175.574 176.117 -0.485 0.000 1.023 107 I CA -0.491 60.619 61.300 -0.317 0.000 1.083 107 I CB 1.854 39.712 38.000 -0.236 0.000 1.245 107 I HN 0.570 nan 8.210 nan 0.000 0.434 108 V N 2.521 122.262 119.914 -0.287 0.000 2.914 108 V HA 1.012 5.135 4.120 0.005 0.000 0.314 108 V C -0.180 175.853 176.094 -0.102 0.000 1.084 108 V CA -0.965 61.183 62.300 -0.253 0.000 0.963 108 V CB 1.704 33.398 31.823 -0.214 0.000 1.025 108 V HN 0.780 nan 8.190 nan 0.000 0.432 109 A N 1.801 124.590 122.820 -0.050 0.000 2.301 109 A HA 0.800 5.123 4.320 0.005 0.000 0.312 109 A C -0.146 177.371 177.584 -0.110 0.000 1.182 109 A CA -0.345 51.703 52.037 0.018 0.000 0.826 109 A CB 0.588 19.671 19.000 0.139 0.000 1.134 109 A HN 1.166 nan 8.150 nan 0.000 0.501 110 c N 1.155 119.648 118.600 -0.177 0.000 2.614 110 c HA 0.901 5.474 4.570 0.005 0.000 0.320 110 c C 0.200 173.970 174.090 -0.534 0.000 1.200 110 c CA -0.411 55.584 56.329 -0.556 0.000 1.700 110 c CB 1.165 42.978 42.510 -1.161 0.000 2.275 110 c HN 1.006 nan 8.230 nan 0.000 0.492 111 E N -0.401 119.525 120.200 -0.456 0.000 2.429 111 E HA 0.558 4.911 4.350 0.005 0.000 0.280 111 E C -0.206 176.437 176.600 0.073 0.000 1.068 111 E CA 0.007 56.384 56.400 -0.037 0.000 0.837 111 E CB 2.147 31.852 29.700 0.010 0.000 1.357 111 E HN 1.322 nan 8.360 nan 0.000 0.455 112 G N 1.501 110.410 108.800 0.182 0.000 2.725 112 G HA2 -0.188 3.775 3.960 0.005 0.000 0.220 112 G HA3 -0.188 3.775 3.960 0.005 0.000 0.220 112 G C -0.912 174.075 174.900 0.144 0.000 1.357 112 G CA -0.167 45.006 45.100 0.123 0.000 0.866 112 G HN 0.487 nan 8.290 nan 0.000 0.548 113 N N 1.183 119.929 118.700 0.076 0.000 2.558 113 N HA 0.561 5.304 4.740 0.005 0.000 0.285 113 N C -1.750 173.781 175.510 0.034 0.000 1.112 113 N CA -0.938 52.144 53.050 0.053 0.000 0.857 113 N CB 1.122 39.625 38.487 0.027 0.000 1.376 113 N HN 0.737 nan 8.380 nan 0.000 0.526 114 P HA 0.141 nan 4.420 nan 0.000 0.272 114 P C -0.880 176.472 177.300 0.088 0.000 1.230 114 P CA -0.167 62.961 63.100 0.047 0.000 0.788 114 P CB 0.566 32.280 31.700 0.023 0.000 0.949 115 Y N 2.171 122.430 120.300 -0.069 0.000 2.585 115 Y HA 0.332 4.885 4.550 0.005 0.000 0.354 115 Y C 0.192 176.014 175.900 -0.129 0.000 1.024 115 Y CA -0.352 57.692 58.100 -0.092 0.000 1.321 115 Y CB -0.272 38.124 38.460 -0.106 0.000 1.151 115 Y HN 0.239 nan 8.280 nan 0.000 0.525 116 V N 4.107 123.884 119.914 -0.229 0.000 3.126 116 V HA 0.766 4.889 4.120 0.005 0.000 0.314 116 V C -2.935 172.900 176.094 -0.432 0.000 1.138 116 V CA -3.416 58.710 62.300 -0.289 0.000 1.034 116 V CB 1.971 33.693 31.823 -0.168 0.000 1.075 116 V HN 0.486 nan 8.190 nan 0.000 0.442 117 P HA 0.324 nan 4.420 nan 0.000 0.271 117 P C 0.407 177.243 177.300 -0.773 0.000 1.220 117 P CA 0.197 62.805 63.100 -0.820 0.000 0.768 117 P CB 1.077 31.992 31.700 -1.309 0.000 0.848 118 V N -0.158 119.526 119.914 -0.383 0.000 3.485 118 V HA 0.368 4.491 4.120 0.005 0.000 0.280 118 V C 0.009 176.282 176.094 0.299 0.000 1.495 118 V CA 0.345 62.637 62.300 -0.012 0.000 1.018 118 V CB -0.686 31.140 31.823 0.005 0.000 0.818 118 V HN 0.549 nan 8.190 nan 0.000 0.436 119 H N -0.223 118.939 119.070 0.152 0.000 2.954 119 H HA 0.584 5.142 4.556 0.005 0.000 0.361 119 H C -1.905 173.592 175.328 0.282 0.000 1.122 119 H CA -1.118 55.095 56.048 0.276 0.000 1.217 119 H CB 1.883 31.712 29.762 0.112 0.000 1.776 119 H HN 0.132 nan 8.280 nan 0.000 0.533 120 F N 4.772 124.464 119.950 -0.430 0.000 2.375 120 F HA 0.205 4.735 4.527 0.005 0.000 0.362 120 F C 0.614 175.923 175.800 -0.819 0.000 1.129 120 F CA -0.166 57.496 58.000 -0.562 0.000 1.154 120 F CB 0.712 39.151 39.000 -0.935 0.000 1.205 120 F HN 0.793 nan 8.300 nan 0.000 0.513 121 D N 3.596 123.489 120.400 -0.846 0.000 2.149 121 D HA 0.311 4.954 4.640 0.005 0.000 0.206 121 D C 0.037 176.194 176.300 -0.239 0.000 0.967 121 D CA 1.375 55.109 54.000 -0.442 0.000 0.848 121 D CB 0.398 41.076 40.800 -0.203 0.000 0.998 121 D HN 0.595 nan 8.370 nan 0.000 0.474 122 A N -1.430 121.148 122.820 -0.403 0.000 2.456 122 A HA 0.566 4.889 4.320 0.005 0.000 0.294 122 A C -1.384 176.114 177.584 -0.143 0.000 1.057 122 A CA -0.249 51.725 52.037 -0.106 0.000 0.623 122 A CB 0.508 19.472 19.000 -0.059 0.000 1.338 122 A HN 0.172 nan 8.150 nan 0.000 0.464 123 S N -0.883 114.863 115.700 0.076 0.000 2.568 123 S HA 0.904 5.377 4.470 0.005 0.000 0.293 123 S C -0.561 174.089 174.600 0.083 0.000 1.089 123 S CA -0.435 57.829 58.200 0.107 0.000 0.945 123 S CB 1.466 64.792 63.200 0.211 0.000 1.077 123 S HN 1.677 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.979 119.914 0.108 0.000 2.409 124 V HA 0.000 4.123 4.120 0.005 0.000 0.244 124 V CA 0.000 62.368 62.300 0.114 0.000 1.235 124 V CB 0.000 31.870 31.823 0.078 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556