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 2qzz_1_B DATA FIRST_RESID 5 DATA SEQUENCE GMKSKILIFG GTGYIGNHMV KGSLKLGHPT YVFTRPNSSK TTLLDEFQSL DATA SEQUENCE GAIIVKGELD EHEKLVELMK KVDVVISALA FPQILDQFKI LEAIKVAGNI DATA SEQUENCE KRFLPSDFGV EEDRINALPP FEALIERKRM IRRAIEEANI PYTYVSANCF DATA SEQUENCE ASYFINYLLR PYDPKDEITV YGTGEAKFAM NYEQDIGLYT IKVATDPRAL DATA SEQUENCE NRVVIYRPST NIITQLELIS RWEKKIGKKF KKIHVPEEEI VALTKELPEP DATA SEQUENCE ENIPIAILHC LFIDGATMSY DFKENDVEAS TLYPELKFTT IDELLDIFVH DATA SEQUENCE DPPPPASAAF 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 5 G C 0.000 174.898 174.900 -0.003 0.000 0.946 5 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 6 M N 1.723 121.320 119.600 -0.006 0.000 2.558 6 M HA 0.310 4.807 4.480 0.028 0.000 0.255 6 M C 0.547 176.862 176.300 0.025 0.000 1.113 6 M CA 0.345 55.650 55.300 0.009 0.000 1.097 6 M CB -0.741 31.862 32.600 0.005 0.000 1.426 6 M HN 0.059 nan 8.290 nan 0.000 0.488 7 K N 2.329 122.733 120.400 0.007 0.000 2.511 7 K HA 0.012 4.349 4.320 0.028 0.000 0.277 7 K C 0.218 176.908 176.600 0.151 0.000 1.025 7 K CA 0.311 56.618 56.287 0.033 0.000 1.112 7 K CB 0.024 32.475 32.500 -0.082 0.000 0.859 7 K HN 0.140 nan 8.250 nan 0.000 0.485 8 S N 2.917 118.768 115.700 0.252 0.000 2.568 8 S HA 0.035 4.522 4.470 0.028 0.000 0.282 8 S C 0.292 175.009 174.600 0.196 0.000 1.338 8 S CA -0.201 58.103 58.200 0.173 0.000 1.045 8 S CB 0.539 63.794 63.200 0.091 0.000 0.873 8 S HN 0.236 nan 8.310 nan 0.000 0.516 9 K N 2.136 122.611 120.400 0.125 0.000 2.227 9 K HA 0.451 4.788 4.320 0.028 0.000 0.280 9 K C -0.620 176.042 176.600 0.104 0.000 1.041 9 K CA -0.032 56.350 56.287 0.159 0.000 0.905 9 K CB 0.727 33.335 32.500 0.180 0.000 1.068 9 K HN 0.468 nan 8.250 nan 0.000 0.470 10 I N 3.956 124.597 120.570 0.118 0.000 2.404 10 I HA 0.250 4.437 4.170 0.028 0.000 0.293 10 I C -0.967 175.219 176.117 0.115 0.000 0.992 10 I CA -1.236 60.096 61.300 0.054 0.000 1.149 10 I CB 1.464 39.433 38.000 -0.052 0.000 1.315 10 I HN 0.340 nan 8.210 nan 0.000 0.446 11 L N 8.270 129.525 121.223 0.054 0.000 2.305 11 L HA 0.605 4.962 4.340 0.028 0.000 0.284 11 L C -0.918 175.927 176.870 -0.042 0.000 1.013 11 L CA -0.047 54.787 54.840 -0.010 0.000 0.819 11 L CB 1.050 43.044 42.059 -0.108 0.000 1.227 11 L HN 0.396 nan 8.230 nan 0.000 0.417 12 I N 5.502 126.013 120.570 -0.098 0.000 2.389 12 I HA 0.328 4.514 4.170 0.028 0.000 0.288 12 I C -0.901 175.153 176.117 -0.106 0.000 0.999 12 I CA -0.395 60.883 61.300 -0.036 0.000 1.129 12 I CB 1.231 39.213 38.000 -0.030 0.000 1.288 12 I HN 0.437 nan 8.210 nan 0.000 0.444 13 F N 3.355 123.399 119.950 0.157 0.000 2.394 13 F HA 0.487 5.031 4.527 0.028 0.000 0.340 13 F C 1.321 177.224 175.800 0.173 0.000 1.105 13 F CA -0.094 58.020 58.000 0.190 0.000 1.124 13 F CB 1.574 40.665 39.000 0.151 0.000 1.145 13 F HN 0.712 nan 8.300 nan 0.000 0.505 14 G N 1.985 110.985 108.800 0.332 0.000 2.176 14 G HA2 -0.255 3.722 3.960 0.028 0.000 0.252 14 G HA3 -0.255 3.722 3.960 0.028 0.000 0.252 14 G C 1.226 176.224 174.900 0.163 0.000 1.024 14 G CA 0.277 45.517 45.100 0.233 0.000 0.755 14 G HN 1.190 nan 8.290 nan 0.000 0.507 15 G N -0.133 108.754 108.800 0.145 0.000 2.470 15 G HA2 0.057 4.034 3.960 0.028 0.000 0.220 15 G HA3 0.057 4.034 3.960 0.028 0.000 0.220 15 G C 1.699 176.741 174.900 0.238 0.000 1.121 15 G CA 2.007 47.164 45.100 0.095 0.000 0.766 15 G HN 1.485 nan 8.290 nan 0.000 0.553 16 T N -1.580 113.130 114.554 0.259 0.000 3.129 16 T HA 0.389 4.756 4.350 0.028 0.000 0.251 16 T C 1.394 176.161 174.700 0.111 0.000 1.117 16 T CA 0.303 62.528 62.100 0.209 0.000 1.034 16 T CB 0.354 69.273 68.868 0.084 0.000 0.968 16 T HN 0.253 nan 8.240 nan 0.000 0.526 17 G N -0.104 108.767 108.800 0.117 0.000 2.684 17 G HA2 0.296 4.273 3.960 0.028 0.000 0.255 17 G HA3 0.296 4.273 3.960 0.028 0.000 0.255 17 G C 0.284 175.249 174.900 0.107 0.000 1.219 17 G CA -0.477 44.692 45.100 0.116 0.000 0.901 17 G HN 0.205 nan 8.290 nan 0.000 0.548 18 Y N 0.206 120.543 120.300 0.062 0.000 2.097 18 Y HA -0.158 4.408 4.550 0.026 0.000 0.282 18 Y C 2.423 178.380 175.900 0.096 0.000 1.152 18 Y CA 2.222 60.379 58.100 0.096 0.000 1.136 18 Y CB -0.044 38.523 38.460 0.177 0.000 0.975 18 Y HN 0.282 nan 8.280 nan 0.000 0.498 19 I N -0.115 120.508 120.570 0.088 0.000 3.035 19 I HA 0.142 4.329 4.170 0.028 0.000 0.271 19 I C 2.381 178.424 176.117 -0.123 0.000 1.190 19 I CA 1.224 62.461 61.300 -0.105 0.000 1.472 19 I CB -0.673 37.249 38.000 -0.130 0.000 1.116 19 I HN 0.238 nan 8.210 nan 0.000 0.443 20 G N 1.063 109.826 108.800 -0.063 0.000 2.442 20 G HA2 -0.372 3.604 3.960 0.028 0.000 0.219 20 G HA3 -0.372 3.604 3.960 0.028 0.000 0.219 20 G C 1.332 176.179 174.900 -0.089 0.000 1.141 20 G CA 1.164 46.226 45.100 -0.063 0.000 0.763 20 G HN 0.636 nan 8.290 nan 0.000 0.554 21 N N -0.506 118.138 118.700 -0.093 0.000 2.289 21 N HA -0.152 4.604 4.740 0.028 0.000 0.184 21 N C 1.787 177.135 175.510 -0.269 0.000 1.016 21 N CA 1.472 54.483 53.050 -0.064 0.000 0.872 21 N CB -0.531 37.919 38.487 -0.062 0.000 0.973 21 N HN 0.378 nan 8.380 nan 0.000 0.433 22 H N -0.553 118.429 119.070 -0.145 0.000 2.502 22 H HA 0.149 4.721 4.556 0.027 0.000 0.283 22 H C 1.619 176.848 175.328 -0.164 0.000 1.015 22 H CA 0.974 56.916 56.048 -0.178 0.000 1.298 22 H CB 0.060 29.668 29.762 -0.257 0.000 1.411 22 H HN 0.407 nan 8.280 nan 0.000 0.556 23 M N -0.324 119.224 119.600 -0.087 0.000 2.236 23 M HA -0.083 4.414 4.480 0.028 0.000 0.266 23 M C 2.420 178.632 176.300 -0.147 0.000 1.070 23 M CA 0.641 55.883 55.300 -0.096 0.000 1.137 23 M CB 0.164 32.700 32.600 -0.105 0.000 1.378 23 M HN -0.032 nan 8.290 nan 0.000 0.426 24 V N 0.830 120.590 119.914 -0.256 0.000 2.295 24 V HA -0.273 3.864 4.120 0.028 0.000 0.246 24 V C 2.151 178.048 176.094 -0.328 0.000 1.049 24 V CA 1.844 63.894 62.300 -0.416 0.000 1.024 24 V CB -0.660 30.595 31.823 -0.946 0.000 0.648 24 V HN 0.432 nan 8.190 nan 0.000 0.447 25 K N 0.264 120.510 120.400 -0.256 0.000 2.057 25 K HA -0.091 4.246 4.320 0.028 0.000 0.207 25 K C 2.239 178.785 176.600 -0.090 0.000 1.049 25 K CA 1.432 57.639 56.287 -0.133 0.000 0.931 25 K CB -0.660 31.805 32.500 -0.058 0.000 0.714 25 K HN 0.548 nan 8.250 nan 0.000 0.440 26 G N 0.332 109.085 108.800 -0.078 0.000 2.408 26 G HA2 -0.265 3.712 3.960 0.028 0.000 0.217 26 G HA3 -0.265 3.712 3.960 0.028 0.000 0.217 26 G C 1.535 176.408 174.900 -0.044 0.000 1.150 26 G CA 0.947 46.011 45.100 -0.060 0.000 0.776 26 G HN 0.291 nan 8.290 nan 0.000 0.542 27 S N -0.083 115.587 115.700 -0.050 0.000 2.368 27 S HA 0.005 4.492 4.470 0.028 0.000 0.225 27 S C 2.431 177.047 174.600 0.027 0.000 1.030 27 S CA 0.998 59.204 58.200 0.009 0.000 0.999 27 S CB -0.247 62.923 63.200 -0.050 0.000 0.844 27 S HN 0.329 nan 8.310 nan 0.000 0.459 28 L N 1.186 122.379 121.223 -0.050 0.000 2.093 28 L HA -0.025 4.331 4.340 0.028 0.000 0.208 28 L C 2.663 179.500 176.870 -0.055 0.000 1.085 28 L CA 1.473 56.279 54.840 -0.058 0.000 0.755 28 L CB -0.476 41.531 42.059 -0.087 0.000 0.904 28 L HN 0.328 nan 8.230 nan 0.000 0.435 29 K N 0.883 121.250 120.400 -0.055 0.000 2.147 29 K HA -0.154 4.182 4.320 0.028 0.000 0.205 29 K C 1.843 178.397 176.600 -0.077 0.000 1.049 29 K CA 1.234 57.484 56.287 -0.061 0.000 0.936 29 K CB -0.022 32.442 32.500 -0.060 0.000 0.722 29 K HN 0.295 nan 8.250 nan 0.000 0.446 30 L N 0.027 121.209 121.223 -0.068 0.000 2.599 30 L HA 0.123 4.480 4.340 0.028 0.000 0.230 30 L C 0.952 177.688 176.870 -0.223 0.000 1.141 30 L CA 0.452 55.224 54.840 -0.113 0.000 0.877 30 L CB 0.144 42.187 42.059 -0.026 0.000 1.009 30 L HN 0.567 nan 8.230 nan 0.000 0.447 31 G N -0.643 108.062 108.800 -0.159 0.000 2.143 31 G HA2 -0.246 3.731 3.960 0.028 0.000 0.248 31 G HA3 -0.246 3.731 3.960 0.028 0.000 0.248 31 G C 0.151 174.929 174.900 -0.204 0.000 0.991 31 G CA -0.321 44.672 45.100 -0.178 0.000 0.689 31 G HN 0.406 nan 8.290 nan 0.000 0.522 32 H N 0.598 119.634 119.070 -0.056 0.000 2.548 32 H HA 0.320 4.893 4.556 0.028 0.000 0.331 32 H C -2.234 173.064 175.328 -0.049 0.000 1.093 32 H CA -1.587 54.437 56.048 -0.040 0.000 1.367 32 H CB 1.271 31.013 29.762 -0.033 0.000 1.455 32 H HN 0.085 nan 8.280 nan 0.000 0.519 33 P HA 0.036 nan 4.420 nan 0.000 0.267 33 P C -0.567 176.735 177.300 0.004 0.000 1.205 33 P CA 0.290 63.392 63.100 0.004 0.000 0.765 33 P CB 0.601 32.337 31.700 0.059 0.000 0.828 34 T N 3.643 118.114 114.554 -0.138 0.000 2.840 34 T HA 0.390 4.757 4.350 0.028 0.000 0.287 34 T C -0.798 173.757 174.700 -0.241 0.000 0.991 34 T CA -0.286 61.746 62.100 -0.114 0.000 0.964 34 T CB 0.250 69.043 68.868 -0.126 0.000 0.954 34 T HN 0.118 nan 8.240 nan 0.000 0.438 35 Y N 1.480 121.736 120.300 -0.073 0.000 2.330 35 Y HA 0.557 5.124 4.550 0.028 0.000 0.336 35 Y C 0.090 175.929 175.900 -0.100 0.000 1.036 35 Y CA -0.975 57.083 58.100 -0.069 0.000 1.125 35 Y CB 1.322 39.747 38.460 -0.060 0.000 1.194 35 Y HN 0.308 nan 8.280 nan 0.000 0.469 36 V N 5.141 125.084 119.914 0.048 0.000 2.350 36 V HA 0.209 4.346 4.120 0.028 0.000 0.285 36 V C -0.743 175.389 176.094 0.064 0.000 1.014 36 V CA -0.998 61.313 62.300 0.018 0.000 0.831 36 V CB 0.908 32.748 31.823 0.028 0.000 1.000 36 V HN 0.543 nan 8.190 nan 0.000 0.433 37 F N 3.982 123.832 119.950 -0.165 0.000 2.410 37 F HA 0.649 5.192 4.527 0.028 0.000 0.348 37 F C 0.447 176.255 175.800 0.013 0.000 1.106 37 F CA 0.530 58.455 58.000 -0.126 0.000 1.163 37 F CB 1.380 40.163 39.000 -0.363 0.000 1.129 37 F HN 0.524 nan 8.300 nan 0.000 0.516 38 T N 6.044 120.388 114.554 -0.349 0.000 2.923 38 T HA 0.436 4.803 4.350 0.028 0.000 0.311 38 T C -0.571 173.968 174.700 -0.268 0.000 1.183 38 T CA -0.818 61.184 62.100 -0.163 0.000 1.020 38 T CB 0.883 69.715 68.868 -0.059 0.000 1.165 38 T HN 0.684 nan 8.240 nan 0.000 0.482 39 R N 3.633 124.070 120.500 -0.105 0.000 2.643 39 R HA 0.205 4.562 4.340 0.028 0.000 0.270 39 R C -1.663 174.587 176.300 -0.083 0.000 1.061 39 R CA -1.253 54.800 56.100 -0.079 0.000 1.107 39 R CB 0.342 30.646 30.300 0.006 0.000 0.999 39 R HN 0.449 nan 8.270 nan 0.000 0.460 40 P HA -0.141 nan 4.420 nan 0.000 0.218 40 P C 0.220 177.500 177.300 -0.034 0.000 1.149 40 P CA 1.170 64.237 63.100 -0.055 0.000 0.817 40 P CB 0.150 31.827 31.700 -0.038 0.000 0.785 41 N N -1.573 117.115 118.700 -0.020 0.000 2.268 41 N HA 0.016 4.773 4.740 0.028 0.000 0.204 41 N C 0.157 175.660 175.510 -0.011 0.000 1.124 41 N CA 0.060 53.104 53.050 -0.011 0.000 0.838 41 N CB -0.420 38.067 38.487 0.000 0.000 0.994 41 N HN -0.100 nan 8.380 nan 0.000 0.489 42 S N 0.673 116.362 115.700 -0.018 0.000 2.568 42 S HA 0.058 4.545 4.470 0.028 0.000 0.282 42 S C 1.254 175.839 174.600 -0.025 0.000 1.338 42 S CA -0.021 58.170 58.200 -0.015 0.000 1.045 42 S CB 0.504 63.693 63.200 -0.020 0.000 0.873 42 S HN 0.487 nan 8.310 nan 0.000 0.516 43 S N 3.098 118.784 115.700 -0.023 0.000 2.575 43 S HA 0.223 4.709 4.470 0.028 0.000 0.215 43 S C 0.567 175.138 174.600 -0.049 0.000 0.966 43 S CA -0.327 57.855 58.200 -0.031 0.000 0.911 43 S CB -0.006 63.181 63.200 -0.021 0.000 0.780 43 S HN 0.639 nan 8.310 nan 0.000 0.514 44 K N 3.152 123.517 120.400 -0.059 0.000 3.225 44 K HA 0.086 4.422 4.320 0.028 0.000 0.282 44 K C 1.468 177.990 176.600 -0.130 0.000 1.060 44 K CA 0.603 56.830 56.287 -0.099 0.000 1.186 44 K CB -0.888 31.551 32.500 -0.102 0.000 1.214 44 K HN 0.732 nan 8.250 nan 0.000 0.428 45 T N -2.357 112.138 114.554 -0.099 0.000 2.788 45 T HA -0.190 4.177 4.350 0.028 0.000 0.268 45 T C 2.062 176.689 174.700 -0.122 0.000 1.044 45 T CA 2.036 64.077 62.100 -0.097 0.000 1.139 45 T CB -0.418 68.410 68.868 -0.068 0.000 0.867 45 T HN 0.354 nan 8.240 nan 0.000 0.454 46 T N 0.113 114.591 114.554 -0.126 0.000 2.942 46 T HA 0.121 4.487 4.350 0.028 0.000 0.265 46 T C 1.851 176.427 174.700 -0.207 0.000 1.062 46 T CA 0.744 62.764 62.100 -0.133 0.000 1.139 46 T CB -0.541 68.264 68.868 -0.105 0.000 0.883 46 T HN 0.249 nan 8.240 nan 0.000 0.468 47 L N 0.550 121.600 121.223 -0.289 0.000 2.156 47 L HA 0.358 4.715 4.340 0.028 0.000 0.208 47 L C 2.214 178.622 176.870 -0.771 0.000 1.095 47 L CA 1.223 55.753 54.840 -0.517 0.000 0.770 47 L CB -0.694 41.040 42.059 -0.541 0.000 0.914 47 L HN 0.261 nan 8.230 nan 0.000 0.439 48 L N -0.695 120.234 121.223 -0.490 0.000 2.093 48 L HA -0.164 4.193 4.340 0.028 0.000 0.208 48 L C 2.054 178.824 176.870 -0.168 0.000 1.085 48 L CA 0.999 55.646 54.840 -0.321 0.000 0.755 48 L CB -0.707 41.263 42.059 -0.148 0.000 0.904 48 L HN 0.264 nan 8.230 nan 0.000 0.435 49 D N -0.290 120.016 120.400 -0.156 0.000 2.178 49 D HA -0.203 4.454 4.640 0.028 0.000 0.202 49 D C 1.976 178.235 176.300 -0.069 0.000 0.974 49 D CA 0.961 54.910 54.000 -0.086 0.000 0.841 49 D CB 0.061 40.813 40.800 -0.080 0.000 0.953 49 D HN 0.399 nan 8.370 nan 0.000 0.478 50 E N 0.062 120.186 120.200 -0.126 0.000 2.047 50 E HA -0.139 4.228 4.350 0.028 0.000 0.191 50 E C 2.070 178.722 176.600 0.087 0.000 0.987 50 E CA 0.613 56.977 56.400 -0.061 0.000 0.799 50 E CB -0.166 29.459 29.700 -0.124 0.000 0.752 50 E HN 0.291 nan 8.360 nan 0.000 0.449 51 F N 0.731 120.643 119.950 -0.063 0.000 2.126 51 F HA -0.249 4.295 4.527 0.028 0.000 0.299 51 F C 2.825 178.586 175.800 -0.066 0.000 1.096 51 F CA 0.957 58.917 58.000 -0.067 0.000 1.255 51 F CB -0.169 38.790 39.000 -0.069 0.000 0.997 51 F HN 0.196 nan 8.300 nan 0.000 0.479 52 Q N 0.735 120.619 119.800 0.139 0.000 2.084 52 Q HA -0.202 4.154 4.340 0.028 0.000 0.202 52 Q C 2.245 178.257 176.000 0.019 0.000 0.978 52 Q CA 2.204 58.035 55.803 0.047 0.000 0.844 52 Q CB -0.072 28.676 28.738 0.016 0.000 0.898 52 Q HN 0.377 nan 8.270 nan 0.000 0.426 53 S N -0.428 115.284 115.700 0.020 0.000 2.447 53 S HA -0.076 4.411 4.470 0.028 0.000 0.233 53 S C 1.673 176.276 174.600 0.005 0.000 1.006 53 S CA 0.705 58.907 58.200 0.004 0.000 0.957 53 S CB -0.221 62.978 63.200 -0.002 0.000 0.773 53 S HN 0.429 nan 8.310 nan 0.000 0.507 54 L N 0.658 121.895 121.223 0.023 0.000 2.558 54 L HA 0.327 4.684 4.340 0.028 0.000 0.225 54 L C 1.903 178.760 176.870 -0.022 0.000 1.128 54 L CA 0.489 55.332 54.840 0.006 0.000 0.868 54 L CB -0.316 41.759 42.059 0.026 0.000 1.006 54 L HN 0.634 nan 8.230 nan 0.000 0.454 55 G N -0.467 108.317 108.800 -0.027 0.000 2.192 55 G HA2 -0.182 3.795 3.960 0.028 0.000 0.193 55 G HA3 -0.182 3.795 3.960 0.028 0.000 0.193 55 G C 0.355 175.201 174.900 -0.091 0.000 0.999 55 G CA -0.169 44.897 45.100 -0.056 0.000 0.659 55 G HN 0.405 nan 8.290 nan 0.000 0.503 56 A N 0.089 122.860 122.820 -0.080 0.000 2.386 56 A HA 0.705 5.042 4.320 0.028 0.000 0.248 56 A C 0.397 177.899 177.584 -0.137 0.000 1.082 56 A CA 0.134 52.093 52.037 -0.130 0.000 0.789 56 A CB 0.305 19.238 19.000 -0.113 0.000 1.025 56 A HN 0.751 nan 8.150 nan 0.000 0.490 57 I N 2.921 123.347 120.570 -0.239 0.000 2.312 57 I HA 0.180 4.367 4.170 0.028 0.000 0.290 57 I C -0.610 175.454 176.117 -0.088 0.000 1.008 57 I CA -0.457 60.707 61.300 -0.226 0.000 1.226 57 I CB 0.961 38.650 38.000 -0.518 0.000 1.371 57 I HN 0.376 nan 8.210 nan 0.000 0.468 58 I N 7.648 128.206 120.570 -0.021 0.000 2.371 58 I HA 0.251 4.438 4.170 0.028 0.000 0.290 58 I C 0.095 176.224 176.117 0.020 0.000 1.028 58 I CA -0.509 60.800 61.300 0.016 0.000 1.345 58 I CB 1.264 39.273 38.000 0.016 0.000 1.407 58 I HN 0.139 nan 8.210 nan 0.000 0.501 59 V N 7.357 127.282 119.914 0.018 0.000 2.376 59 V HA 0.321 4.458 4.120 0.028 0.000 0.287 59 V C 0.253 176.220 176.094 -0.212 0.000 1.015 59 V CA -0.978 61.322 62.300 0.000 0.000 0.834 59 V CB 1.603 33.520 31.823 0.157 0.000 1.001 59 V HN 0.612 nan 8.190 nan 0.000 0.428 60 K N 3.152 123.435 120.400 -0.195 0.000 2.205 60 K HA 0.780 5.116 4.320 0.028 0.000 0.279 60 K C 0.358 176.741 176.600 -0.362 0.000 1.027 60 K CA -0.105 56.005 56.287 -0.295 0.000 0.932 60 K CB 1.829 34.241 32.500 -0.147 0.000 1.032 60 K HN 0.955 nan 8.250 nan 0.000 0.466 61 G N 1.477 109.948 108.800 -0.548 0.000 2.322 61 G HA2 0.127 4.104 3.960 0.028 0.000 0.295 61 G HA3 0.127 4.104 3.960 0.028 0.000 0.295 61 G C -1.677 173.152 174.900 -0.119 0.000 1.369 61 G CA -0.697 44.235 45.100 -0.279 0.000 0.821 61 G HN 0.362 nan 8.290 nan 0.000 0.536 62 E N -0.108 120.234 120.200 0.235 0.000 2.221 62 E HA 0.430 4.796 4.350 0.028 0.000 0.268 62 E C 1.150 178.020 176.600 0.450 0.000 0.933 62 E CA -0.869 55.714 56.400 0.305 0.000 0.809 62 E CB 2.287 32.090 29.700 0.172 0.000 1.190 62 E HN 0.368 nan 8.360 nan 0.000 0.406 63 L N 0.773 122.213 121.223 0.362 0.000 2.265 63 L HA -0.156 4.200 4.340 0.028 0.000 0.215 63 L C 1.040 177.989 176.870 0.133 0.000 1.117 63 L CA 0.837 55.796 54.840 0.199 0.000 0.782 63 L CB -0.104 42.025 42.059 0.116 0.000 0.914 63 L HN 0.343 nan 8.230 nan 0.000 0.441 64 D N 0.203 120.691 120.400 0.147 0.000 2.347 64 D HA -0.070 4.587 4.640 0.028 0.000 0.215 64 D C 0.592 176.971 176.300 0.131 0.000 0.976 64 D CA 0.635 54.704 54.000 0.115 0.000 0.884 64 D CB 0.048 40.905 40.800 0.095 0.000 0.915 64 D HN 0.378 nan 8.370 nan 0.000 0.526 65 E N 0.277 120.574 120.200 0.161 0.000 1.892 65 E HA -0.005 4.361 4.350 0.028 0.000 0.271 65 E C 0.747 177.427 176.600 0.134 0.000 1.146 65 E CA -0.154 56.338 56.400 0.153 0.000 1.096 65 E CB 0.378 30.188 29.700 0.183 0.000 1.155 65 E HN 0.261 nan 8.360 nan 0.000 0.458 66 H N 2.926 122.020 119.070 0.039 0.000 2.289 66 H HA -0.197 4.376 4.556 0.028 0.000 0.296 66 H C 1.406 176.741 175.328 0.013 0.000 1.091 66 H CA 2.292 58.347 56.048 0.012 0.000 1.274 66 H CB 0.440 30.206 29.762 0.006 0.000 1.364 66 H HN 0.412 nan 8.280 nan 0.000 0.490 67 E N 0.149 120.315 120.200 -0.056 0.000 2.077 67 E HA -0.208 4.159 4.350 0.028 0.000 0.193 67 E C 2.275 178.821 176.600 -0.089 0.000 0.989 67 E CA 1.103 57.437 56.400 -0.110 0.000 0.800 67 E CB -0.084 29.618 29.700 0.004 0.000 0.746 67 E HN 0.489 nan 8.360 nan 0.000 0.452 68 K N 1.185 121.581 120.400 -0.007 0.000 2.057 68 K HA -0.159 4.178 4.320 0.028 0.000 0.207 68 K C 2.194 178.795 176.600 0.003 0.000 1.049 68 K CA 0.950 57.261 56.287 0.040 0.000 0.931 68 K CB -0.057 32.525 32.500 0.137 0.000 0.714 68 K HN 0.077 nan 8.250 nan 0.000 0.440 69 L N 0.581 121.773 121.223 -0.051 0.000 2.046 69 L HA -0.186 4.171 4.340 0.028 0.000 0.208 69 L C 2.433 179.216 176.870 -0.146 0.000 1.077 69 L CA 0.919 55.692 54.840 -0.112 0.000 0.747 69 L CB -0.450 41.519 42.059 -0.150 0.000 0.896 69 L HN 0.046 nan 8.230 nan 0.000 0.432 70 V N -0.407 119.368 119.914 -0.232 0.000 2.295 70 V HA -0.244 3.893 4.120 0.028 0.000 0.246 70 V C 2.525 178.541 176.094 -0.129 0.000 1.049 70 V CA 1.656 63.828 62.300 -0.214 0.000 1.024 70 V CB -0.490 31.156 31.823 -0.294 0.000 0.648 70 V HN 0.426 nan 8.190 nan 0.000 0.447 71 E N -0.226 119.913 120.200 -0.102 0.000 2.150 71 E HA -0.172 4.194 4.350 0.028 0.000 0.193 71 E C 2.032 178.587 176.600 -0.076 0.000 0.985 71 E CA 0.903 57.262 56.400 -0.068 0.000 0.814 71 E CB -0.363 29.313 29.700 -0.039 0.000 0.752 71 E HN 0.482 nan 8.360 nan 0.000 0.466 72 L N 0.371 121.547 121.223 -0.079 0.000 2.072 72 L HA -0.076 4.281 4.340 0.028 0.000 0.205 72 L C 2.093 178.864 176.870 -0.165 0.000 1.079 72 L CA 1.383 56.154 54.840 -0.115 0.000 0.752 72 L CB -0.435 41.584 42.059 -0.067 0.000 0.906 72 L HN 0.004 nan 8.230 nan 0.000 0.436 73 M N -0.323 119.202 119.600 -0.124 0.000 2.144 73 M HA -0.252 4.245 4.480 0.028 0.000 0.260 73 M C 2.136 178.368 176.300 -0.112 0.000 1.067 73 M CA 1.632 56.864 55.300 -0.114 0.000 1.095 73 M CB -1.095 31.445 32.600 -0.100 0.000 1.365 73 M HN 0.282 nan 8.290 nan 0.000 0.406 74 K N 0.033 120.372 120.400 -0.101 0.000 2.360 74 K HA -0.125 4.212 4.320 0.028 0.000 0.201 74 K C 1.599 178.146 176.600 -0.089 0.000 1.046 74 K CA 0.850 57.089 56.287 -0.080 0.000 0.945 74 K CB -0.020 32.443 32.500 -0.063 0.000 0.750 74 K HN 0.414 nan 8.250 nan 0.000 0.464 75 K N 0.565 120.880 120.400 -0.143 0.000 2.374 75 K HA 0.043 4.380 4.320 0.028 0.000 0.196 75 K C 0.567 177.048 176.600 -0.199 0.000 1.023 75 K CA 0.095 56.282 56.287 -0.166 0.000 1.103 75 K CB 0.670 33.029 32.500 -0.234 0.000 0.848 75 K HN 0.002 nan 8.250 nan 0.000 0.528 76 V N -2.680 117.121 119.914 -0.188 0.000 3.181 76 V HA 0.369 4.506 4.120 0.028 0.000 0.314 76 V C -0.253 175.812 176.094 -0.050 0.000 1.173 76 V CA -0.799 61.422 62.300 -0.131 0.000 1.052 76 V CB 1.986 33.701 31.823 -0.180 0.000 1.123 76 V HN -0.126 nan 8.190 nan 0.000 0.454 77 D N -0.265 120.129 120.400 -0.010 0.000 2.531 77 D HA 0.251 4.908 4.640 0.028 0.000 0.263 77 D C 0.102 176.415 176.300 0.023 0.000 1.057 77 D CA 0.778 54.783 54.000 0.008 0.000 0.909 77 D CB 1.596 42.410 40.800 0.024 0.000 1.236 77 D HN 0.384 nan 8.370 nan 0.000 0.494 78 V N 1.838 121.770 119.914 0.029 0.000 2.604 78 V HA 0.402 4.539 4.120 0.028 0.000 0.305 78 V C -0.275 175.877 176.094 0.097 0.000 1.043 78 V CA -0.771 61.565 62.300 0.061 0.000 0.888 78 V CB 2.811 34.648 31.823 0.023 0.000 0.995 78 V HN -0.202 nan 8.190 nan 0.000 0.429 79 V N 5.912 125.941 119.914 0.191 0.000 2.487 79 V HA 0.566 4.702 4.120 0.028 0.000 0.298 79 V C -0.448 175.911 176.094 0.442 0.000 1.028 79 V CA -0.367 62.106 62.300 0.288 0.000 0.860 79 V CB 1.789 33.763 31.823 0.251 0.000 0.991 79 V HN 0.686 nan 8.190 nan 0.000 0.427 80 I N 3.292 124.089 120.570 0.378 0.000 2.465 80 I HA 0.472 4.659 4.170 0.028 0.000 0.291 80 I C -0.106 176.281 176.117 0.449 0.000 1.014 80 I CA -0.306 61.217 61.300 0.372 0.000 1.093 80 I CB 2.198 40.352 38.000 0.257 0.000 1.267 80 I HN 0.588 nan 8.210 nan 0.000 0.431 81 S N 4.471 120.442 115.700 0.451 0.000 2.456 81 S HA 0.690 5.177 4.470 0.028 0.000 0.316 81 S C 0.160 175.002 174.600 0.402 0.000 1.089 81 S CA -0.342 58.119 58.200 0.435 0.000 1.101 81 S CB 1.294 64.712 63.200 0.363 0.000 0.995 81 S HN 0.722 nan 8.310 nan 0.000 0.468 82 A N 5.847 128.855 122.820 0.314 0.000 2.701 82 A HA 0.437 4.773 4.320 0.028 0.000 0.297 82 A C 0.254 177.961 177.584 0.205 0.000 1.197 82 A CA -0.424 51.747 52.037 0.223 0.000 0.963 82 A CB -0.171 18.862 19.000 0.056 0.000 1.175 82 A HN 0.756 nan 8.150 nan 0.000 0.531 83 L N 0.111 121.468 121.223 0.223 0.000 2.473 83 L HA 0.385 4.741 4.340 0.028 0.000 0.268 83 L C 1.096 178.047 176.870 0.134 0.000 1.215 83 L CA -0.302 54.645 54.840 0.180 0.000 0.823 83 L CB 0.676 42.838 42.059 0.172 0.000 1.099 83 L HN 0.403 nan 8.230 nan 0.000 0.483 84 A N 1.257 124.139 122.820 0.103 0.000 2.246 84 A HA 0.334 4.671 4.320 0.028 0.000 0.291 84 A C 0.945 178.615 177.584 0.145 0.000 1.103 84 A CA -0.301 51.761 52.037 0.043 0.000 0.844 84 A CB 0.122 19.131 19.000 0.015 0.000 1.136 84 A HN 0.735 nan 8.150 nan 0.000 0.500 85 F N 0.043 120.036 119.950 0.071 0.000 2.063 85 F HA -0.193 4.350 4.527 0.028 0.000 0.298 85 F C -0.369 175.490 175.800 0.099 0.000 1.105 85 F CA 2.129 60.193 58.000 0.106 0.000 1.215 85 F CB -0.997 38.106 39.000 0.171 0.000 0.972 85 F HN 0.394 nan 8.300 nan 0.000 0.483 86 P HA -0.161 nan 4.420 nan 0.000 0.223 86 P C 0.532 177.922 177.300 0.151 0.000 1.144 86 P CA 1.296 64.507 63.100 0.186 0.000 0.783 86 P CB 0.004 31.792 31.700 0.147 0.000 0.771 87 Q N -1.908 117.988 119.800 0.159 0.000 2.172 87 Q HA 0.238 4.594 4.340 0.028 0.000 0.217 87 Q C 1.514 177.593 176.000 0.131 0.000 0.832 87 Q CA -0.118 55.765 55.803 0.133 0.000 1.010 87 Q CB -0.562 28.252 28.738 0.127 0.000 1.133 87 Q HN 0.226 nan 8.270 nan 0.000 0.489 88 I N -0.245 120.416 120.570 0.153 0.000 2.127 88 I HA -0.318 3.869 4.170 0.028 0.000 0.241 88 I C 1.536 177.718 176.117 0.107 0.000 1.075 88 I CA 1.454 62.831 61.300 0.129 0.000 1.334 88 I CB -0.179 37.907 38.000 0.143 0.000 1.040 88 I HN 0.280 nan 8.210 nan 0.000 0.405 89 L N 0.064 121.375 121.223 0.147 0.000 2.376 89 L HA -0.126 4.231 4.340 0.028 0.000 0.219 89 L C 1.615 178.632 176.870 0.245 0.000 1.133 89 L CA 0.599 55.588 54.840 0.249 0.000 0.816 89 L CB -0.637 41.550 42.059 0.214 0.000 0.933 89 L HN 0.268 nan 8.230 nan 0.000 0.449 90 D N 0.218 120.703 120.400 0.141 0.000 2.350 90 D HA -0.151 4.506 4.640 0.028 0.000 0.216 90 D C 1.978 178.311 176.300 0.054 0.000 0.968 90 D CA 0.775 54.837 54.000 0.104 0.000 0.894 90 D CB 0.078 40.928 40.800 0.083 0.000 0.909 90 D HN 0.452 nan 8.370 nan 0.000 0.520 91 Q N -0.802 119.013 119.800 0.024 0.000 2.437 91 Q HA -0.061 4.295 4.340 0.028 0.000 0.210 91 Q C 1.422 177.344 176.000 -0.130 0.000 0.972 91 Q CA 0.361 56.118 55.803 -0.076 0.000 0.903 91 Q CB -0.058 28.643 28.738 -0.063 0.000 0.967 91 Q HN 0.339 nan 8.270 nan 0.000 0.486 92 F N 0.793 120.730 119.950 -0.022 0.000 2.407 92 F HA -0.098 4.446 4.527 0.028 0.000 0.299 92 F C 1.905 177.668 175.800 -0.062 0.000 1.097 92 F CA 0.915 58.897 58.000 -0.030 0.000 1.422 92 F CB 0.227 39.215 39.000 -0.020 0.000 1.067 92 F HN -0.039 nan 8.300 nan 0.000 0.539 93 K N 0.154 120.597 120.400 0.072 0.000 2.103 93 K HA -0.069 4.267 4.320 0.028 0.000 0.204 93 K C 1.939 178.478 176.600 -0.102 0.000 1.052 93 K CA 1.218 57.511 56.287 0.011 0.000 0.945 93 K CB -0.158 32.341 32.500 -0.001 0.000 0.722 93 K HN 0.257 nan 8.250 nan 0.000 0.443 94 I N 0.891 121.306 120.570 -0.257 0.000 2.252 94 I HA -0.248 3.938 4.170 0.028 0.000 0.245 94 I C 2.249 178.140 176.117 -0.376 0.000 1.102 94 I CA 0.642 61.666 61.300 -0.461 0.000 1.385 94 I CB -0.118 37.459 38.000 -0.705 0.000 1.064 94 I HN 0.093 nan 8.210 nan 0.000 0.414 95 L N 1.068 122.111 121.223 -0.300 0.000 2.083 95 L HA -0.215 4.142 4.340 0.028 0.000 0.209 95 L C 2.351 179.155 176.870 -0.110 0.000 1.083 95 L CA 1.904 56.586 54.840 -0.262 0.000 0.752 95 L CB -0.635 41.329 42.059 -0.159 0.000 0.899 95 L HN 0.156 nan 8.230 nan 0.000 0.433 96 E N -0.348 119.846 120.200 -0.011 0.000 2.077 96 E HA -0.174 4.193 4.350 0.028 0.000 0.193 96 E C 2.125 178.773 176.600 0.080 0.000 0.989 96 E CA 1.456 57.892 56.400 0.061 0.000 0.800 96 E CB -0.288 29.463 29.700 0.086 0.000 0.746 96 E HN 0.548 nan 8.360 nan 0.000 0.452 97 A N 0.398 123.228 122.820 0.018 0.000 1.898 97 A HA -0.127 4.210 4.320 0.028 0.000 0.216 97 A C 2.311 179.836 177.584 -0.098 0.000 1.181 97 A CA 1.412 53.409 52.037 -0.067 0.000 0.620 97 A CB -0.667 18.244 19.000 -0.148 0.000 0.819 97 A HN 0.346 nan 8.150 nan 0.000 0.442 98 I N -0.448 120.031 120.570 -0.150 0.000 2.163 98 I HA -0.300 3.886 4.170 0.028 0.000 0.243 98 I C 2.483 178.551 176.117 -0.082 0.000 1.085 98 I CA 1.697 62.903 61.300 -0.156 0.000 1.347 98 I CB -0.295 37.535 38.000 -0.285 0.000 1.044 98 I HN 0.307 nan 8.210 nan 0.000 0.408 99 K N 0.237 120.605 120.400 -0.053 0.000 2.063 99 K HA -0.146 4.190 4.320 0.028 0.000 0.208 99 K C 2.042 178.643 176.600 0.003 0.000 1.048 99 K CA 1.333 57.615 56.287 -0.009 0.000 0.928 99 K CB -0.191 32.318 32.500 0.015 0.000 0.713 99 K HN 0.172 nan 8.250 nan 0.000 0.442 100 V N 1.113 121.035 119.914 0.012 0.000 2.323 100 V HA -0.208 3.929 4.120 0.028 0.000 0.244 100 V C 2.326 178.412 176.094 -0.013 0.000 1.041 100 V CA 1.938 64.249 62.300 0.018 0.000 1.025 100 V CB -0.601 31.253 31.823 0.051 0.000 0.656 100 V HN 0.344 nan 8.190 nan 0.000 0.451 101 A N -0.296 122.501 122.820 -0.039 0.000 1.877 101 A HA 0.074 4.411 4.320 0.028 0.000 0.216 101 A C 2.328 179.894 177.584 -0.030 0.000 1.186 101 A CA 2.105 54.114 52.037 -0.046 0.000 0.620 101 A CB -1.088 17.871 19.000 -0.067 0.000 0.822 101 A HN 1.312 nan 8.150 nan 0.000 0.443 102 G N -0.397 108.387 108.800 -0.027 0.000 2.189 102 G HA2 -0.369 3.607 3.960 0.028 0.000 0.267 102 G HA3 -0.369 3.607 3.960 0.028 0.000 0.267 102 G C 0.570 175.462 174.900 -0.012 0.000 0.975 102 G CA 0.978 46.070 45.100 -0.014 0.000 0.644 102 G HN 0.992 nan 8.290 nan 0.000 0.537 103 N N -0.031 118.657 118.700 -0.020 0.000 2.236 103 N HA 0.136 4.893 4.740 0.028 0.000 0.196 103 N C 0.686 176.189 175.510 -0.010 0.000 1.114 103 N CA -0.218 52.824 53.050 -0.015 0.000 0.859 103 N CB 0.509 38.984 38.487 -0.020 0.000 0.982 103 N HN 0.285 nan 8.380 nan 0.000 0.493 104 I N 2.221 122.783 120.570 -0.013 0.000 2.618 104 I HA 0.003 4.189 4.170 0.028 0.000 0.284 104 I C 1.274 177.405 176.117 0.023 0.000 1.146 104 I CA 0.180 61.480 61.300 0.001 0.000 1.425 104 I CB 0.879 38.872 38.000 -0.012 0.000 1.383 104 I HN 0.001 nan 8.210 nan 0.000 0.562 105 K N 5.174 125.592 120.400 0.030 0.000 2.379 105 K HA 0.144 4.480 4.320 0.028 0.000 0.194 105 K C 0.519 177.146 176.600 0.044 0.000 1.031 105 K CA 0.164 56.469 56.287 0.030 0.000 1.037 105 K CB 0.225 32.738 32.500 0.022 0.000 0.824 105 K HN 0.446 nan 8.250 nan 0.000 0.516 106 R N -0.413 120.137 120.500 0.083 0.000 2.633 106 R HA 0.274 4.631 4.340 0.028 0.000 0.256 106 R C -2.214 174.231 176.300 0.241 0.000 1.131 106 R CA -0.402 55.770 56.100 0.119 0.000 0.994 106 R CB 0.658 31.001 30.300 0.072 0.000 1.261 106 R HN 0.013 nan 8.270 nan 0.000 0.446 107 F N 5.403 125.403 119.950 0.083 0.000 2.518 107 F HA 0.613 5.157 4.527 0.028 0.000 0.323 107 F C -1.552 174.339 175.800 0.151 0.000 1.129 107 F CA -1.216 56.850 58.000 0.110 0.000 0.920 107 F CB 1.152 40.211 39.000 0.097 0.000 1.160 107 F HN 0.369 nan 8.300 nan 0.000 0.440 108 L N 8.745 129.907 121.223 -0.101 0.000 2.318 108 L HA 0.490 4.847 4.340 0.028 0.000 0.277 108 L C -2.166 174.394 176.870 -0.517 0.000 1.008 108 L CA -1.966 52.737 54.840 -0.230 0.000 0.846 108 L CB 1.187 43.288 42.059 0.070 0.000 1.220 108 L HN 0.406 nan 8.230 nan 0.000 0.423 109 P HA 0.071 nan 4.420 nan 0.000 0.275 109 P C -0.255 176.896 177.300 -0.248 0.000 1.266 109 P CA -0.565 62.179 63.100 -0.593 0.000 0.793 109 P CB 0.895 32.239 31.700 -0.594 0.000 1.074 110 S N 0.610 116.279 115.700 -0.052 0.000 3.530 110 S HA 0.085 4.572 4.470 0.028 0.000 0.279 110 S C 0.390 174.977 174.600 -0.021 0.000 1.280 110 S CA -0.321 57.958 58.200 0.131 0.000 0.946 110 S CB -1.373 61.956 63.200 0.215 0.000 1.501 110 S HN 0.225 nan 8.310 nan 0.000 0.498 111 D N 2.551 122.749 120.400 -0.336 0.000 2.733 111 D HA 0.187 4.844 4.640 0.028 0.000 0.262 111 D C 0.308 176.548 176.300 -0.100 0.000 1.497 111 D CA 0.120 53.952 54.000 -0.280 0.000 1.101 111 D CB -0.385 40.161 40.800 -0.422 0.000 1.014 111 D HN 0.605 nan 8.370 nan 0.000 0.319 112 F N 0.350 120.316 119.950 0.026 0.000 3.067 112 F HA -0.153 4.391 4.527 0.028 0.000 0.279 112 F C 0.969 176.810 175.800 0.068 0.000 0.945 112 F CA 0.251 58.315 58.000 0.108 0.000 0.948 112 F CB -1.422 37.737 39.000 0.265 0.000 0.898 112 F HN 0.262 nan 8.300 nan 0.000 0.746 113 G N -0.924 107.925 108.800 0.082 0.000 3.319 113 G HA2 0.517 4.494 3.960 0.028 0.000 0.158 113 G HA3 0.517 4.494 3.960 0.028 0.000 0.158 113 G C -0.231 174.686 174.900 0.028 0.000 1.205 113 G CA -0.012 45.106 45.100 0.030 0.000 1.252 113 G HN 0.670 nan 8.290 nan 0.000 0.668 114 V N -0.922 119.015 119.914 0.040 0.000 3.185 114 V HA 0.612 4.749 4.120 0.028 0.000 0.305 114 V C 0.136 176.205 176.094 -0.042 0.000 1.090 114 V CA -0.471 61.845 62.300 0.027 0.000 1.107 114 V CB 1.591 33.443 31.823 0.049 0.000 1.061 114 V HN 0.482 nan 8.190 nan 0.000 0.480 115 E N 2.553 122.710 120.200 -0.071 0.000 1.936 115 E HA 0.091 4.458 4.350 0.028 0.000 0.267 115 E C 1.319 177.802 176.600 -0.195 0.000 1.076 115 E CA -0.043 56.263 56.400 -0.156 0.000 0.870 115 E CB 0.666 30.212 29.700 -0.255 0.000 1.093 115 E HN 0.941 nan 8.360 nan 0.000 0.411 116 E N 2.755 122.834 120.200 -0.201 0.000 2.267 116 E HA -0.221 4.145 4.350 0.028 0.000 0.197 116 E C -0.021 176.451 176.600 -0.213 0.000 0.998 116 E CA 0.936 57.198 56.400 -0.229 0.000 0.830 116 E CB 0.197 29.747 29.700 -0.251 0.000 0.751 116 E HN 0.270 nan 8.360 nan 0.000 0.491 117 D N 1.141 121.419 120.400 -0.203 0.000 2.340 117 D HA -0.011 4.646 4.640 0.028 0.000 0.220 117 D C 1.469 177.674 176.300 -0.159 0.000 1.039 117 D CA 0.441 54.340 54.000 -0.169 0.000 0.866 117 D CB 0.093 40.807 40.800 -0.143 0.000 0.913 117 D HN 0.495 nan 8.370 nan 0.000 0.523 118 R N 0.026 120.407 120.500 -0.198 0.000 2.549 118 R HA 0.215 4.572 4.340 0.028 0.000 0.361 118 R C 0.157 176.359 176.300 -0.164 0.000 0.969 118 R CA -0.230 55.751 56.100 -0.199 0.000 1.158 118 R CB -0.133 29.982 30.300 -0.309 0.000 1.456 118 R HN 0.047 nan 8.270 nan 0.000 0.540 119 I N -2.404 118.075 120.570 -0.151 0.000 2.969 119 I HA 0.585 4.772 4.170 0.028 0.000 0.307 119 I C -1.499 174.547 176.117 -0.119 0.000 1.149 119 I CA -1.095 60.143 61.300 -0.102 0.000 1.008 119 I CB 2.238 40.197 38.000 -0.069 0.000 1.232 119 I HN -0.145 nan 8.210 nan 0.000 0.435 120 N N 2.162 120.811 118.700 -0.085 0.000 2.312 120 N HA 0.890 5.647 4.740 0.028 0.000 0.296 120 N C -1.146 174.325 175.510 -0.065 0.000 1.193 120 N CA -0.559 52.432 53.050 -0.098 0.000 0.773 120 N CB 2.342 40.785 38.487 -0.072 0.000 1.435 120 N HN 1.019 nan 8.380 nan 0.000 0.484 121 A N 0.492 123.263 122.820 -0.082 0.000 2.524 121 A HA 0.651 4.988 4.320 0.028 0.000 0.286 121 A C -0.674 176.895 177.584 -0.025 0.000 1.203 121 A CA -0.612 51.425 52.037 0.000 0.000 0.736 121 A CB 0.663 19.717 19.000 0.090 0.000 1.322 121 A HN 0.513 nan 8.150 nan 0.000 0.424 122 L N 0.497 121.710 121.223 -0.016 0.000 2.467 122 L HA 0.147 4.504 4.340 0.028 0.000 0.270 122 L C -1.441 175.402 176.870 -0.045 0.000 1.205 122 L CA -1.267 53.529 54.840 -0.074 0.000 0.828 122 L CB 0.265 42.240 42.059 -0.140 0.000 1.101 122 L HN 0.528 nan 8.230 nan 0.000 0.479 123 P HA -0.211 nan 4.420 nan 0.000 0.222 123 P C -1.408 175.859 177.300 -0.054 0.000 1.159 123 P CA 1.860 64.923 63.100 -0.061 0.000 0.920 123 P CB -0.710 30.953 31.700 -0.061 0.000 0.793 124 P HA -0.181 nan 4.420 nan 0.000 0.216 124 P C 1.491 178.777 177.300 -0.023 0.000 1.153 124 P CA 1.201 64.263 63.100 -0.063 0.000 0.858 124 P CB -0.414 31.230 31.700 -0.093 0.000 0.789 125 F N 0.478 120.313 119.950 -0.192 0.000 2.317 125 F HA 0.026 4.570 4.527 0.029 0.000 0.293 125 F C 2.143 177.837 175.800 -0.178 0.000 1.085 125 F CA 0.733 58.609 58.000 -0.208 0.000 1.390 125 F CB -0.832 38.073 39.000 -0.159 0.000 1.077 125 F HN -0.187 nan 8.300 nan 0.000 0.517 126 E N 0.785 120.907 120.200 -0.129 0.000 2.130 126 E HA -0.185 4.182 4.350 0.028 0.000 0.196 126 E C 2.181 178.661 176.600 -0.200 0.000 0.998 126 E CA 1.573 57.837 56.400 -0.227 0.000 0.806 126 E CB -0.529 29.086 29.700 -0.141 0.000 0.738 126 E HN 0.338 nan 8.360 nan 0.000 0.459 127 A N 0.241 122.977 122.820 -0.140 0.000 1.902 127 A HA -0.143 4.193 4.320 0.028 0.000 0.217 127 A C 2.298 179.796 177.584 -0.144 0.000 1.181 127 A CA 1.554 53.519 52.037 -0.121 0.000 0.623 127 A CB -0.663 18.280 19.000 -0.094 0.000 0.818 127 A HN 0.343 nan 8.150 nan 0.000 0.443 128 L N -0.145 120.964 121.223 -0.191 0.000 2.072 128 L HA -0.102 4.254 4.340 0.028 0.000 0.205 128 L C 2.552 179.304 176.870 -0.197 0.000 1.079 128 L CA 1.483 56.184 54.840 -0.232 0.000 0.752 128 L CB -0.651 41.133 42.059 -0.458 0.000 0.906 128 L HN 0.632 nan 8.230 nan 0.000 0.436 129 I N -2.529 117.851 120.570 -0.316 0.000 2.676 129 I HA -0.135 4.051 4.170 0.028 0.000 0.259 129 I C 2.301 178.285 176.117 -0.221 0.000 1.194 129 I CA 1.043 62.158 61.300 -0.308 0.000 1.473 129 I CB -0.366 37.315 38.000 -0.532 0.000 1.096 129 I HN 0.166 nan 8.210 nan 0.000 0.443 130 E N 2.224 122.310 120.200 -0.190 0.000 2.152 130 E HA -0.155 4.211 4.350 0.028 0.000 0.192 130 E C 2.235 178.780 176.600 -0.092 0.000 0.983 130 E CA 1.320 57.639 56.400 -0.136 0.000 0.818 130 E CB -0.131 29.500 29.700 -0.114 0.000 0.758 130 E HN 0.477 nan 8.360 nan 0.000 0.467 131 R N 0.092 120.548 120.500 -0.073 0.000 2.092 131 R HA 0.020 4.377 4.340 0.028 0.000 0.231 131 R C 2.323 178.605 176.300 -0.030 0.000 1.119 131 R CA 1.415 57.506 56.100 -0.015 0.000 0.970 131 R CB -0.109 30.197 30.300 0.009 0.000 0.864 131 R HN 0.087 nan 8.270 nan 0.000 0.440 132 K N 0.299 120.654 120.400 -0.074 0.000 2.148 132 K HA -0.076 4.261 4.320 0.028 0.000 0.204 132 K C 2.097 178.578 176.600 -0.199 0.000 1.050 132 K CA 0.972 57.184 56.287 -0.125 0.000 0.942 132 K CB 0.005 32.432 32.500 -0.121 0.000 0.724 132 K HN 0.154 nan 8.250 nan 0.000 0.446 133 R N 0.429 120.822 120.500 -0.178 0.000 2.092 133 R HA -0.001 4.355 4.340 0.028 0.000 0.231 133 R C 2.321 178.540 176.300 -0.135 0.000 1.119 133 R CA 1.206 57.190 56.100 -0.193 0.000 0.970 133 R CB -0.220 29.985 30.300 -0.159 0.000 0.864 133 R HN 0.183 nan 8.270 nan 0.000 0.440 134 M N 0.293 119.859 119.600 -0.057 0.000 2.108 134 M HA -0.191 4.306 4.480 0.028 0.000 0.261 134 M C 2.107 178.436 176.300 0.049 0.000 1.066 134 M CA 1.495 56.826 55.300 0.053 0.000 1.107 134 M CB -0.223 32.471 32.600 0.156 0.000 1.356 134 M HN 0.086 nan 8.290 nan 0.000 0.406 135 I N 0.096 120.598 120.570 -0.113 0.000 2.226 135 I HA -0.267 3.920 4.170 0.028 0.000 0.245 135 I C 2.401 178.372 176.117 -0.243 0.000 1.100 135 I CA 1.682 62.782 61.300 -0.332 0.000 1.374 135 I CB -1.152 36.637 38.000 -0.351 0.000 1.057 135 I HN 0.359 nan 8.210 nan 0.000 0.413 136 R N 0.187 120.512 120.500 -0.292 0.000 2.073 136 R HA -0.119 4.237 4.340 0.028 0.000 0.234 136 R C 2.377 178.585 176.300 -0.154 0.000 1.134 136 R CA 0.931 56.818 56.100 -0.354 0.000 0.952 136 R CB -0.266 29.666 30.300 -0.615 0.000 0.850 136 R HN 0.288 nan 8.270 nan 0.000 0.433 137 R N 0.555 120.994 120.500 -0.103 0.000 2.105 137 R HA -0.074 4.283 4.340 0.028 0.000 0.239 137 R C 2.156 178.470 176.300 0.022 0.000 1.135 137 R CA 1.554 57.636 56.100 -0.029 0.000 0.967 137 R CB -0.831 29.464 30.300 -0.009 0.000 0.861 137 R HN 0.268 nan 8.270 nan 0.000 0.442 138 A N 1.015 123.869 122.820 0.056 0.000 1.930 138 A HA -0.076 4.261 4.320 0.028 0.000 0.217 138 A C 2.343 179.977 177.584 0.083 0.000 1.175 138 A CA 1.005 53.114 52.037 0.119 0.000 0.627 138 A CB -0.433 18.719 19.000 0.253 0.000 0.815 138 A HN 0.184 nan 8.150 nan 0.000 0.443 139 I N -0.379 120.223 120.570 0.052 0.000 2.179 139 I HA -0.283 3.904 4.170 0.028 0.000 0.242 139 I C 2.494 178.673 176.117 0.103 0.000 1.088 139 I CA 1.807 63.171 61.300 0.107 0.000 1.357 139 I CB -0.438 37.634 38.000 0.121 0.000 1.051 139 I HN 0.429 nan 8.210 nan 0.000 0.409 140 E N 0.349 120.576 120.200 0.045 0.000 2.072 140 E HA -0.270 4.096 4.350 0.028 0.000 0.191 140 E C 2.000 178.647 176.600 0.079 0.000 0.985 140 E CA 1.122 57.564 56.400 0.071 0.000 0.801 140 E CB -0.066 29.649 29.700 0.025 0.000 0.750 140 E HN 0.323 nan 8.360 nan 0.000 0.452 141 E N 0.901 121.138 120.200 0.062 0.000 2.110 141 E HA -0.136 4.231 4.350 0.028 0.000 0.193 141 E C 1.585 178.222 176.600 0.062 0.000 0.988 141 E CA 1.357 57.792 56.400 0.057 0.000 0.804 141 E CB -0.089 29.644 29.700 0.055 0.000 0.745 141 E HN 0.234 nan 8.360 nan 0.000 0.458 142 A N -0.196 122.669 122.820 0.075 0.000 2.251 142 A HA 0.115 4.452 4.320 0.028 0.000 0.209 142 A C 0.365 177.995 177.584 0.075 0.000 1.187 142 A CA 0.595 52.675 52.037 0.071 0.000 0.823 142 A CB -0.607 18.438 19.000 0.075 0.000 0.846 142 A HN 0.482 nan 8.150 nan 0.000 0.486 143 N N -0.786 117.969 118.700 0.092 0.000 2.747 143 N HA -0.124 4.633 4.740 0.028 0.000 0.249 143 N C -0.633 174.943 175.510 0.110 0.000 1.107 143 N CA 0.300 53.408 53.050 0.097 0.000 0.707 143 N CB -0.978 37.547 38.487 0.063 0.000 1.054 143 N HN 0.349 nan 8.380 nan 0.000 0.555 144 I N 1.670 122.330 120.570 0.150 0.000 2.471 144 I HA 0.159 4.346 4.170 0.028 0.000 0.286 144 I C -1.448 174.801 176.117 0.220 0.000 1.079 144 I CA -1.899 59.500 61.300 0.165 0.000 1.398 144 I CB -0.137 37.980 38.000 0.195 0.000 1.403 144 I HN -0.061 nan 8.210 nan 0.000 0.530 145 P HA 0.120 nan 4.420 nan 0.000 0.268 145 P C -1.299 176.059 177.300 0.096 0.000 1.204 145 P CA 0.443 63.556 63.100 0.022 0.000 0.768 145 P CB 0.434 32.131 31.700 -0.005 0.000 0.842 146 Y N -0.787 119.476 120.300 -0.061 0.000 2.689 146 Y HA 0.805 5.372 4.550 0.028 0.000 0.333 146 Y C -1.227 174.531 175.900 -0.236 0.000 1.190 146 Y CA -1.164 56.859 58.100 -0.128 0.000 1.063 146 Y CB 0.702 39.029 38.460 -0.221 0.000 1.294 146 Y HN 0.254 nan 8.280 nan 0.000 0.466 147 T N 1.410 115.975 114.554 0.018 0.000 3.071 147 T HA 0.360 4.727 4.350 0.028 0.000 0.311 147 T C -1.806 172.949 174.700 0.092 0.000 1.042 147 T CA -0.659 61.423 62.100 -0.029 0.000 1.028 147 T CB 0.412 69.285 68.868 0.009 0.000 1.068 147 T HN 0.626 nan 8.240 nan 0.000 0.451 148 Y N 1.738 122.085 120.300 0.078 0.000 2.353 148 Y HA 0.533 5.100 4.550 0.028 0.000 0.340 148 Y C 0.188 175.994 175.900 -0.157 0.000 0.972 148 Y CA -1.178 56.859 58.100 -0.104 0.000 1.157 148 Y CB 1.237 39.637 38.460 -0.100 0.000 1.157 148 Y HN 0.269 nan 8.280 nan 0.000 0.495 149 V N 3.339 123.159 119.914 -0.157 0.000 2.350 149 V HA 0.145 4.282 4.120 0.028 0.000 0.276 149 V C -0.014 175.890 176.094 -0.316 0.000 1.028 149 V CA -0.442 61.694 62.300 -0.273 0.000 0.860 149 V CB 1.527 33.159 31.823 -0.319 0.000 0.990 149 V HN 0.755 nan 8.190 nan 0.000 0.453 150 S N 4.118 119.674 115.700 -0.240 0.000 2.488 150 S HA 0.523 5.010 4.470 0.028 0.000 0.310 150 S C 0.977 175.462 174.600 -0.191 0.000 1.093 150 S CA 0.033 58.151 58.200 -0.136 0.000 1.129 150 S CB 0.976 64.162 63.200 -0.024 0.000 0.989 150 S HN 0.921 nan 8.310 nan 0.000 0.479 151 A N 4.842 127.615 122.820 -0.079 0.000 2.169 151 A HA 0.221 4.558 4.320 0.028 0.000 0.212 151 A C 1.089 178.823 177.584 0.250 0.000 1.153 151 A CA 0.119 52.200 52.037 0.072 0.000 0.756 151 A CB -0.496 18.777 19.000 0.455 0.000 0.813 151 A HN 0.866 nan 8.150 nan 0.000 0.471 152 N N -1.717 117.081 118.700 0.163 0.000 2.126 152 N HA -0.168 4.589 4.740 0.028 0.000 0.153 152 N C -0.134 175.480 175.510 0.174 0.000 0.867 152 N CA 1.308 54.443 53.050 0.143 0.000 0.900 152 N CB -1.414 37.160 38.487 0.145 0.000 0.957 152 N HN 0.411 nan 8.380 nan 0.000 0.636 153 C N 1.679 121.074 119.300 0.158 0.000 2.632 153 C HA 0.324 4.801 4.460 0.028 0.000 0.415 153 C C 0.656 175.972 174.990 0.543 0.000 1.332 153 C CA -0.471 58.657 59.018 0.183 0.000 1.874 153 C CB -1.407 26.340 27.740 0.012 0.000 2.596 153 C HN 0.289 nan 8.230 nan 0.000 0.590 154 F N 2.478 122.678 119.950 0.416 0.000 2.502 154 F HA 0.257 4.800 4.527 0.027 0.000 0.371 154 F C 1.282 177.409 175.800 0.545 0.000 1.083 154 F CA -0.542 57.713 58.000 0.425 0.000 1.174 154 F CB -0.401 38.830 39.000 0.385 0.000 1.096 154 F HN 0.824 nan 8.300 nan 0.000 0.545 155 A N 2.920 126.120 122.820 0.633 0.000 1.877 155 A HA -0.150 4.187 4.320 0.028 0.000 0.216 155 A C 2.325 180.239 177.584 0.549 0.000 1.186 155 A CA 1.997 54.364 52.037 0.549 0.000 0.620 155 A CB -0.692 18.585 19.000 0.461 0.000 0.822 155 A HN 0.657 nan 8.150 nan 0.000 0.443 156 S N -1.844 114.231 115.700 0.626 0.000 2.368 156 S HA -0.160 4.326 4.470 0.028 0.000 0.225 156 S C 1.790 176.740 174.600 0.584 0.000 1.030 156 S CA 1.402 60.028 58.200 0.711 0.000 0.999 156 S CB -0.583 62.992 63.200 0.625 0.000 0.844 156 S HN 0.651 nan 8.310 nan 0.000 0.459 157 Y N 0.870 121.424 120.300 0.423 0.000 2.097 157 Y HA -0.206 4.363 4.550 0.031 0.000 0.282 157 Y C 1.779 177.645 175.900 -0.056 0.000 1.152 157 Y CA 1.723 59.905 58.100 0.136 0.000 1.136 157 Y CB -0.284 38.202 38.460 0.042 0.000 0.975 157 Y HN 0.221 nan 8.280 nan 0.000 0.498 158 F N -0.788 119.473 119.950 0.519 0.000 2.512 158 F HA -0.056 4.488 4.527 0.029 0.000 0.296 158 F C 2.017 177.890 175.800 0.122 0.000 1.110 158 F CA 0.665 58.871 58.000 0.342 0.000 1.446 158 F CB -0.158 39.025 39.000 0.306 0.000 1.092 158 F HN 0.034 nan 8.300 nan 0.000 0.554 159 I N -0.224 120.426 120.570 0.135 0.000 2.353 159 I HA -0.273 3.914 4.170 0.028 0.000 0.248 159 I C 2.150 178.057 176.117 -0.350 0.000 1.119 159 I CA 0.877 62.011 61.300 -0.277 0.000 1.417 159 I CB -0.370 37.181 38.000 -0.748 0.000 1.078 159 I HN 0.118 nan 8.210 nan 0.000 0.421 160 N N 0.282 118.911 118.700 -0.118 0.000 2.084 160 N HA -0.234 4.523 4.740 0.028 0.000 0.190 160 N C 1.882 177.355 175.510 -0.062 0.000 1.030 160 N CA 1.476 54.523 53.050 -0.005 0.000 0.849 160 N CB -0.355 38.262 38.487 0.216 0.000 1.012 160 N HN 0.333 nan 8.380 nan 0.000 0.423 161 Y N 1.469 121.689 120.300 -0.135 0.000 2.181 161 Y HA -0.048 4.520 4.550 0.030 0.000 0.288 161 Y C 2.228 178.084 175.900 -0.073 0.000 1.146 161 Y CA 1.348 59.383 58.100 -0.107 0.000 1.164 161 Y CB -0.150 38.237 38.460 -0.120 0.000 0.982 161 Y HN -0.015 nan 8.280 nan 0.000 0.515 162 L N -1.131 120.117 121.223 0.042 0.000 2.127 162 L HA -0.106 4.251 4.340 0.028 0.000 0.203 162 L C 1.938 178.639 176.870 -0.282 0.000 1.080 162 L CA 0.756 55.539 54.840 -0.095 0.000 0.768 162 L CB -0.293 41.693 42.059 -0.121 0.000 0.924 162 L HN 0.205 nan 8.230 nan 0.000 0.444 163 L N -1.235 119.756 121.223 -0.386 0.000 2.463 163 L HA 0.133 4.490 4.340 0.028 0.000 0.219 163 L C 0.383 176.930 176.870 -0.539 0.000 1.088 163 L CA -0.223 54.287 54.840 -0.549 0.000 0.849 163 L CB 0.038 41.591 42.059 -0.843 0.000 1.012 163 L HN 0.195 nan 8.230 nan 0.000 0.468 164 R N -0.488 119.695 120.500 -0.528 0.000 3.251 164 R HA -0.157 4.199 4.340 0.028 0.000 0.249 164 R C -1.686 174.205 176.300 -0.682 0.000 0.949 164 R CA 0.500 56.156 56.100 -0.740 0.000 0.645 164 R CB -1.820 28.127 30.300 -0.588 0.000 1.065 164 R HN 0.311 nan 8.270 nan 0.000 0.452 165 P HA -0.196 nan 4.420 nan 0.000 0.220 165 P C 0.844 178.169 177.300 0.042 0.000 1.144 165 P CA 1.476 64.528 63.100 -0.080 0.000 0.800 165 P CB -0.239 31.465 31.700 0.007 0.000 0.772 166 Y N -1.861 118.510 120.300 0.118 0.000 2.470 166 Y HA 0.512 5.073 4.550 0.018 0.000 0.302 166 Y C 0.077 176.025 175.900 0.080 0.000 1.194 166 Y CA -1.480 56.683 58.100 0.105 0.000 1.271 166 Y CB -0.799 37.706 38.460 0.076 0.000 1.092 166 Y HN -0.199 nan 8.280 nan 0.000 0.513 167 D N 2.358 122.711 120.400 -0.079 0.000 2.549 167 D HA 0.228 4.885 4.640 0.028 0.000 0.251 167 D C -2.308 174.034 176.300 0.071 0.000 1.153 167 D CA -2.121 51.877 54.000 -0.004 0.000 0.861 167 D CB 2.340 43.057 40.800 -0.139 0.000 1.207 167 D HN 0.019 nan 8.370 nan 0.000 0.543 168 P HA 0.027 nan 4.420 nan 0.000 0.256 168 P C 0.138 177.511 177.300 0.122 0.000 1.335 168 P CA -0.056 63.115 63.100 0.119 0.000 0.808 168 P CB -0.154 31.599 31.700 0.089 0.000 1.305 169 K N -0.067 120.405 120.400 0.120 0.000 2.336 169 K HA 0.074 4.411 4.320 0.028 0.000 0.262 169 K C 0.018 176.744 176.600 0.211 0.000 0.992 169 K CA -0.108 56.249 56.287 0.116 0.000 0.927 169 K CB 0.707 33.243 32.500 0.061 0.000 0.956 169 K HN -0.201 nan 8.250 nan 0.000 0.495 170 D N 0.853 121.345 120.400 0.153 0.000 2.349 170 D HA 0.042 4.699 4.640 0.028 0.000 0.214 170 D C -0.440 176.005 176.300 0.242 0.000 1.063 170 D CA 0.561 54.657 54.000 0.161 0.000 0.847 170 D CB 0.433 41.262 40.800 0.049 0.000 0.933 170 D HN 0.524 nan 8.370 nan 0.000 0.513 171 E N 0.081 120.395 120.200 0.190 0.000 2.299 171 E HA 0.616 4.983 4.350 0.028 0.000 0.265 171 E C -0.369 176.234 176.600 0.006 0.000 0.911 171 E CA -0.559 55.907 56.400 0.111 0.000 0.789 171 E CB 2.751 32.469 29.700 0.030 0.000 1.246 171 E HN -0.097 nan 8.360 nan 0.000 0.427 172 I N 1.121 121.641 120.570 -0.084 0.000 2.569 172 I HA 0.261 4.448 4.170 0.028 0.000 0.290 172 I C -0.662 175.298 176.117 -0.262 0.000 1.088 172 I CA -0.796 60.358 61.300 -0.244 0.000 1.047 172 I CB 2.405 40.190 38.000 -0.360 0.000 1.237 172 I HN 0.414 nan 8.210 nan 0.000 0.421 173 T N 5.158 119.518 114.554 -0.323 0.000 2.869 173 T HA 0.412 4.779 4.350 0.028 0.000 0.295 173 T C -0.164 174.164 174.700 -0.620 0.000 0.987 173 T CA -0.285 61.549 62.100 -0.443 0.000 1.109 173 T CB 1.279 69.870 68.868 -0.462 0.000 0.932 173 T HN 0.202 nan 8.240 nan 0.000 0.518 174 V N 3.956 123.459 119.914 -0.685 0.000 2.540 174 V HA 0.354 4.490 4.120 0.028 0.000 0.302 174 V C -1.101 174.624 176.094 -0.615 0.000 1.035 174 V CA -1.052 60.856 62.300 -0.652 0.000 0.873 174 V CB 1.245 32.618 31.823 -0.750 0.000 0.992 174 V HN 0.776 nan 8.190 nan 0.000 0.428 175 Y N 3.384 123.637 120.300 -0.078 0.000 2.383 175 Y HA 0.618 5.184 4.550 0.027 0.000 0.344 175 Y C 1.114 177.055 175.900 0.068 0.000 0.986 175 Y CA 0.903 59.017 58.100 0.024 0.000 1.175 175 Y CB 0.971 39.477 38.460 0.077 0.000 1.152 175 Y HN 1.039 nan 8.280 nan 0.000 0.511 176 G N 1.721 110.639 108.800 0.197 0.000 2.562 176 G HA2 -0.362 3.615 3.960 0.028 0.000 0.250 176 G HA3 -0.362 3.615 3.960 0.028 0.000 0.250 176 G C 1.071 176.106 174.900 0.226 0.000 1.269 176 G CA 0.188 45.388 45.100 0.168 0.000 0.919 176 G HN 0.923 nan 8.290 nan 0.000 0.574 177 T N -1.856 112.795 114.554 0.162 0.000 2.951 177 T HA 0.361 4.728 4.350 0.028 0.000 0.268 177 T C 2.724 177.563 174.700 0.231 0.000 1.073 177 T CA 2.165 64.361 62.100 0.158 0.000 1.134 177 T CB -0.185 68.724 68.868 0.067 0.000 0.884 177 T HN 2.844 nan 8.240 nan 0.000 0.479 178 G N 0.928 109.831 108.800 0.172 0.000 2.175 178 G HA2 -0.223 3.753 3.960 0.028 0.000 0.244 178 G HA3 -0.223 3.753 3.960 0.028 0.000 0.244 178 G C 0.728 175.707 174.900 0.130 0.000 0.982 178 G CA 0.306 45.489 45.100 0.137 0.000 0.641 178 G HN 0.499 nan 8.290 nan 0.000 0.527 179 E N 0.195 120.463 120.200 0.113 0.000 2.478 179 E HA 0.340 4.707 4.350 0.028 0.000 0.194 179 E C 1.648 178.301 176.600 0.089 0.000 1.045 179 E CA 0.718 57.169 56.400 0.085 0.000 0.868 179 E CB 0.192 29.926 29.700 0.057 0.000 0.885 179 E HN 0.928 nan 8.360 nan 0.000 0.505 180 A N 1.807 124.701 122.820 0.123 0.000 2.488 180 A HA 0.108 4.445 4.320 0.028 0.000 0.249 180 A C 0.287 177.988 177.584 0.194 0.000 1.083 180 A CA 0.041 52.156 52.037 0.129 0.000 0.768 180 A CB 0.206 19.283 19.000 0.129 0.000 1.017 180 A HN -0.078 nan 8.150 nan 0.000 0.496 181 K N 0.804 121.271 120.400 0.112 0.000 2.144 181 K HA 0.582 4.918 4.320 0.028 0.000 0.270 181 K C -0.732 175.971 176.600 0.172 0.000 1.005 181 K CA 0.074 56.403 56.287 0.069 0.000 0.932 181 K CB 0.906 33.384 32.500 -0.037 0.000 1.021 181 K HN 0.687 nan 8.250 nan 0.000 0.462 182 F N -1.541 118.414 119.950 0.009 0.000 2.668 182 F HA 0.700 5.243 4.527 0.027 0.000 0.309 182 F C -1.589 174.208 175.800 -0.006 0.000 1.117 182 F CA -1.354 56.639 58.000 -0.012 0.000 0.951 182 F CB 1.126 40.149 39.000 0.039 0.000 1.323 182 F HN 0.431 nan 8.300 nan 0.000 0.451 183 A N 3.601 126.506 122.820 0.141 0.000 2.342 183 A HA 0.887 5.224 4.320 0.028 0.000 0.323 183 A C -0.774 176.940 177.584 0.216 0.000 1.125 183 A CA -0.731 51.336 52.037 0.049 0.000 0.785 183 A CB 1.264 20.269 19.000 0.008 0.000 1.221 183 A HN 1.101 nan 8.150 nan 0.000 0.463 184 M N 1.743 121.456 119.600 0.188 0.000 2.446 184 M HA 0.650 5.147 4.480 0.028 0.000 0.294 184 M C -1.781 174.658 176.300 0.232 0.000 1.158 184 M CA -0.693 54.787 55.300 0.300 0.000 0.899 184 M CB 2.236 35.102 32.600 0.444 0.000 1.687 184 M HN 0.463 nan 8.290 nan 0.000 0.455 185 N N 1.498 120.382 118.700 0.307 0.000 2.240 185 N HA 0.346 5.103 4.740 0.028 0.000 0.302 185 N C -1.908 173.844 175.510 0.404 0.000 1.106 185 N CA -0.464 52.766 53.050 0.300 0.000 0.778 185 N CB 1.964 40.592 38.487 0.235 0.000 1.431 185 N HN 0.731 nan 8.380 nan 0.000 0.479 186 Y N 1.883 122.324 120.300 0.235 0.000 2.620 186 Y HA -0.062 4.504 4.550 0.026 0.000 0.330 186 Y C 1.491 177.406 175.900 0.024 0.000 1.186 186 Y CA 0.317 58.508 58.100 0.152 0.000 1.467 186 Y CB 0.523 39.066 38.460 0.138 0.000 1.262 186 Y HN 0.579 nan 8.280 nan 0.000 0.550 187 E N 2.505 122.506 120.200 -0.332 0.000 2.097 187 E HA -0.292 4.075 4.350 0.028 0.000 0.196 187 E C 1.809 177.897 176.600 -0.854 0.000 1.000 187 E CA 2.204 58.188 56.400 -0.693 0.000 0.804 187 E CB -0.028 29.123 29.700 -0.915 0.000 0.740 187 E HN 0.776 nan 8.360 nan 0.000 0.454 188 Q N 0.347 119.487 119.800 -1.100 0.000 2.135 188 Q HA -0.163 4.194 4.340 0.028 0.000 0.204 188 Q C 1.558 177.424 176.000 -0.225 0.000 0.981 188 Q CA 1.596 57.009 55.803 -0.649 0.000 0.856 188 Q CB -0.005 28.411 28.738 -0.536 0.000 0.902 188 Q HN 0.307 nan 8.270 nan 0.000 0.425 189 D N -0.315 120.039 120.400 -0.077 0.000 2.137 189 D HA -0.060 4.596 4.640 0.028 0.000 0.202 189 D C 1.849 178.209 176.300 0.101 0.000 0.970 189 D CA 0.726 54.761 54.000 0.059 0.000 0.837 189 D CB -0.083 40.815 40.800 0.164 0.000 0.981 189 D HN 0.256 nan 8.370 nan 0.000 0.475 190 I N 1.396 122.055 120.570 0.147 0.000 2.194 190 I HA -0.225 3.962 4.170 0.028 0.000 0.246 190 I C 2.536 178.778 176.117 0.207 0.000 1.093 190 I CA 1.489 62.965 61.300 0.293 0.000 1.355 190 I CB -0.451 37.671 38.000 0.203 0.000 1.046 190 I HN 0.025 nan 8.210 nan 0.000 0.413 191 G N 0.775 109.587 108.800 0.020 0.000 2.421 191 G HA2 -0.247 3.729 3.960 0.028 0.000 0.216 191 G HA3 -0.247 3.729 3.960 0.028 0.000 0.216 191 G C 1.615 176.532 174.900 0.028 0.000 1.171 191 G CA 0.568 45.673 45.100 0.010 0.000 0.775 191 G HN 0.237 nan 8.290 nan 0.000 0.543 192 L N -0.589 120.628 121.223 -0.010 0.000 1.994 192 L HA 0.072 4.429 4.340 0.028 0.000 0.208 192 L C 2.624 179.433 176.870 -0.101 0.000 1.071 192 L CA 1.552 56.342 54.840 -0.084 0.000 0.745 192 L CB -0.776 41.189 42.059 -0.158 0.000 0.892 192 L HN 0.300 nan 8.230 nan 0.000 0.431 193 Y N -0.209 120.005 120.300 -0.143 0.000 2.207 193 Y HA -0.270 4.296 4.550 0.027 0.000 0.287 193 Y C 2.565 178.542 175.900 0.127 0.000 1.156 193 Y CA 2.110 60.144 58.100 -0.110 0.000 1.182 193 Y CB -0.832 37.384 38.460 -0.407 0.000 0.979 193 Y HN 0.217 nan 8.280 nan 0.000 0.521 194 T N 0.249 115.031 114.554 0.381 0.000 2.746 194 T HA -0.167 4.200 4.350 0.028 0.000 0.267 194 T C 1.845 176.686 174.700 0.236 0.000 1.039 194 T CA 1.384 63.743 62.100 0.432 0.000 1.142 194 T CB -0.250 68.876 68.868 0.429 0.000 0.866 194 T HN 0.130 nan 8.240 nan 0.000 0.444 195 I N 1.245 121.881 120.570 0.109 0.000 2.252 195 I HA -0.080 4.107 4.170 0.028 0.000 0.245 195 I C 2.359 178.482 176.117 0.009 0.000 1.102 195 I CA 1.254 62.566 61.300 0.020 0.000 1.385 195 I CB -0.962 37.023 38.000 -0.025 0.000 1.064 195 I HN 0.178 nan 8.210 nan 0.000 0.414 196 K N 0.900 121.284 120.400 -0.027 0.000 2.020 196 K HA -0.156 4.181 4.320 0.028 0.000 0.212 196 K C 2.116 178.786 176.600 0.117 0.000 1.050 196 K CA 1.853 58.084 56.287 -0.094 0.000 0.929 196 K CB -1.028 31.210 32.500 -0.436 0.000 0.714 196 K HN 0.440 nan 8.250 nan 0.000 0.443 197 V N -1.124 118.937 119.914 0.247 0.000 2.667 197 V HA 0.014 4.151 4.120 0.028 0.000 0.252 197 V C 2.253 178.447 176.094 0.167 0.000 1.065 197 V CA 1.629 64.093 62.300 0.273 0.000 1.083 197 V CB -0.980 31.046 31.823 0.338 0.000 0.692 197 V HN 0.158 nan 8.190 nan 0.000 0.468 198 A N 1.411 124.312 122.820 0.135 0.000 2.125 198 A HA -0.095 4.241 4.320 0.028 0.000 0.219 198 A C 2.294 179.905 177.584 0.046 0.000 1.156 198 A CA 2.327 54.416 52.037 0.085 0.000 0.671 198 A CB -0.837 18.204 19.000 0.068 0.000 0.794 198 A HN 0.892 nan 8.150 nan 0.000 0.459 199 T N -4.492 110.092 114.554 0.050 0.000 3.004 199 T HA 0.137 4.503 4.350 0.028 0.000 0.266 199 T C 0.179 174.920 174.700 0.068 0.000 0.986 199 T CA 0.177 62.304 62.100 0.047 0.000 0.902 199 T CB -0.081 68.818 68.868 0.052 0.000 1.118 199 T HN 0.190 nan 8.240 nan 0.000 0.522 200 D N 3.128 123.588 120.400 0.100 0.000 2.339 200 D HA 0.223 4.880 4.640 0.028 0.000 0.256 200 D C -1.632 174.705 176.300 0.063 0.000 1.214 200 D CA -2.053 52.017 54.000 0.117 0.000 0.877 200 D CB 1.891 42.817 40.800 0.210 0.000 1.111 200 D HN 0.023 nan 8.370 nan 0.000 0.478 201 P HA -0.102 nan 4.420 nan 0.000 0.218 201 P C 0.980 178.275 177.300 -0.008 0.000 1.146 201 P CA 0.988 64.093 63.100 0.007 0.000 0.813 201 P CB 0.231 31.935 31.700 0.008 0.000 0.778 202 R N -0.913 119.591 120.500 0.007 0.000 2.285 202 R HA 0.089 4.446 4.340 0.028 0.000 0.213 202 R C 1.634 177.924 176.300 -0.016 0.000 1.068 202 R CA 1.043 57.136 56.100 -0.011 0.000 1.004 202 R CB -0.339 29.952 30.300 -0.016 0.000 0.873 202 R HN 0.157 nan 8.270 nan 0.000 0.467 203 A N 0.433 123.251 122.820 -0.003 0.000 2.431 203 A HA 0.131 4.467 4.320 0.028 0.000 0.239 203 A C 0.244 177.775 177.584 -0.087 0.000 1.230 203 A CA -0.480 51.551 52.037 -0.011 0.000 0.928 203 A CB 0.340 19.377 19.000 0.061 0.000 1.006 203 A HN 0.131 nan 8.150 nan 0.000 0.520 204 L N 1.263 122.420 121.223 -0.110 0.000 2.477 204 L HA 0.187 4.543 4.340 0.028 0.000 0.272 204 L C -0.171 176.491 176.870 -0.346 0.000 1.157 204 L CA 0.617 55.339 54.840 -0.196 0.000 0.889 204 L CB -0.847 41.131 42.059 -0.136 0.000 1.158 204 L HN 0.448 nan 8.230 nan 0.000 0.473 205 N N 3.510 121.804 118.700 -0.675 0.000 2.740 205 N HA -0.223 4.534 4.740 0.028 0.000 0.248 205 N C -0.403 174.706 175.510 -0.669 0.000 1.062 205 N CA 0.907 53.200 53.050 -1.262 0.000 0.704 205 N CB -0.816 37.190 38.487 -0.801 0.000 0.968 205 N HN 0.704 nan 8.380 nan 0.000 0.547 206 R N -1.003 119.260 120.500 -0.395 0.000 2.836 206 R HA 0.637 4.993 4.340 0.028 0.000 0.269 206 R C -0.467 175.820 176.300 -0.021 0.000 1.010 206 R CA -0.868 55.163 56.100 -0.115 0.000 0.930 206 R CB 1.738 31.991 30.300 -0.079 0.000 1.218 206 R HN -0.097 nan 8.270 nan 0.000 0.473 207 V N 2.249 122.197 119.914 0.056 0.000 2.432 207 V HA 0.287 4.424 4.120 0.028 0.000 0.275 207 V C -0.289 175.849 176.094 0.075 0.000 1.043 207 V CA -0.491 61.873 62.300 0.106 0.000 0.925 207 V CB 1.542 33.439 31.823 0.124 0.000 0.985 207 V HN 0.382 nan 8.190 nan 0.000 0.466 208 V N 6.873 126.833 119.914 0.078 0.000 2.448 208 V HA 0.523 4.660 4.120 0.028 0.000 0.295 208 V C -0.186 175.954 176.094 0.077 0.000 1.025 208 V CA -0.408 61.955 62.300 0.105 0.000 0.859 208 V CB 1.731 33.662 31.823 0.180 0.000 0.988 208 V HN 0.665 nan 8.190 nan 0.000 0.431 209 I N 4.587 125.243 120.570 0.144 0.000 2.404 209 I HA 0.417 4.604 4.170 0.028 0.000 0.293 209 I C -1.128 175.177 176.117 0.313 0.000 0.992 209 I CA -0.797 60.610 61.300 0.179 0.000 1.149 209 I CB 1.807 40.016 38.000 0.349 0.000 1.315 209 I HN 0.447 nan 8.210 nan 0.000 0.446 210 Y N 5.653 126.005 120.300 0.086 0.000 2.594 210 Y HA 0.385 4.952 4.550 0.027 0.000 0.342 210 Y C 0.428 176.219 175.900 -0.181 0.000 1.010 210 Y CA -0.949 57.089 58.100 -0.103 0.000 1.270 210 Y CB 0.165 38.573 38.460 -0.087 0.000 1.125 210 Y HN 0.447 nan 8.280 nan 0.000 0.513 211 R N 5.056 125.547 120.500 -0.014 0.000 2.653 211 R HA 0.266 4.623 4.340 0.028 0.000 0.269 211 R C -3.118 173.138 176.300 -0.074 0.000 1.603 211 R CA -1.559 54.536 56.100 -0.009 0.000 1.671 211 R CB 0.844 31.258 30.300 0.188 0.000 1.300 211 R HN 0.262 nan 8.270 nan 0.000 0.668 212 P HA 0.006 nan 4.420 nan 0.000 0.271 212 P C 0.659 177.925 177.300 -0.056 0.000 1.216 212 P CA 0.185 63.203 63.100 -0.138 0.000 0.771 212 P CB 1.571 33.150 31.700 -0.201 0.000 0.864 213 S N 1.484 117.181 115.700 -0.005 0.000 2.465 213 S HA -0.160 4.326 4.470 0.028 0.000 0.241 213 S C 1.444 176.036 174.600 -0.014 0.000 1.000 213 S CA 1.730 59.928 58.200 -0.002 0.000 0.964 213 S CB -1.602 61.608 63.200 0.017 0.000 0.763 213 S HN 0.639 nan 8.310 nan 0.000 0.512 214 T N -1.813 112.739 114.554 -0.004 0.000 3.129 214 T HA 0.246 4.613 4.350 0.028 0.000 0.251 214 T C 0.539 175.229 174.700 -0.015 0.000 1.117 214 T CA 0.143 62.244 62.100 0.002 0.000 1.034 214 T CB -0.409 68.478 68.868 0.032 0.000 0.968 214 T HN 0.385 nan 8.240 nan 0.000 0.526 215 N N 0.709 119.384 118.700 -0.042 0.000 2.401 215 N HA 0.425 5.181 4.740 0.028 0.000 0.264 215 N C -0.992 174.454 175.510 -0.107 0.000 1.238 215 N CA -0.276 52.742 53.050 -0.054 0.000 0.889 215 N CB 0.458 38.918 38.487 -0.044 0.000 1.196 215 N HN 0.482 nan 8.380 nan 0.000 0.511 216 I N 0.837 121.329 120.570 -0.131 0.000 2.378 216 I HA 0.501 4.687 4.170 0.028 0.000 0.291 216 I C -0.402 175.562 176.117 -0.255 0.000 0.992 216 I CA -0.618 60.566 61.300 -0.194 0.000 1.154 216 I CB 1.482 39.401 38.000 -0.135 0.000 1.315 216 I HN -0.034 nan 8.210 nan 0.000 0.448 217 I N 4.094 124.392 120.570 -0.452 0.000 3.176 217 I HA 0.434 4.621 4.170 0.028 0.000 0.311 217 I C -0.804 174.990 176.117 -0.538 0.000 1.373 217 I CA -0.246 60.799 61.300 -0.425 0.000 0.938 217 I CB 2.752 40.521 38.000 -0.385 0.000 1.322 217 I HN 0.663 nan 8.210 nan 0.000 0.499 218 T N -0.502 113.916 114.554 -0.226 0.000 2.942 218 T HA 0.417 4.783 4.350 0.028 0.000 0.289 218 T C 0.423 175.216 174.700 0.155 0.000 1.044 218 T CA -0.493 61.619 62.100 0.020 0.000 1.023 218 T CB 1.870 70.770 68.868 0.054 0.000 1.123 218 T HN 0.703 nan 8.240 nan 0.000 0.512 219 Q N -0.067 119.907 119.800 0.291 0.000 2.096 219 Q HA -0.048 4.309 4.340 0.028 0.000 0.204 219 Q C 2.147 178.181 176.000 0.057 0.000 0.982 219 Q CA 1.630 57.524 55.803 0.153 0.000 0.850 219 Q CB -0.540 28.211 28.738 0.022 0.000 0.901 219 Q HN 0.647 nan 8.270 nan 0.000 0.422 220 L N 0.451 121.708 121.223 0.058 0.000 2.056 220 L HA -0.190 4.166 4.340 0.028 0.000 0.207 220 L C 2.156 179.052 176.870 0.045 0.000 1.078 220 L CA 1.211 56.078 54.840 0.045 0.000 0.749 220 L CB -0.409 41.687 42.059 0.062 0.000 0.901 220 L HN 0.249 nan 8.230 nan 0.000 0.433 221 E N 0.028 120.249 120.200 0.035 0.000 2.106 221 E HA -0.229 4.138 4.350 0.028 0.000 0.192 221 E C 2.109 178.730 176.600 0.033 0.000 0.984 221 E CA 0.863 57.276 56.400 0.023 0.000 0.806 221 E CB -0.130 29.564 29.700 -0.010 0.000 0.750 221 E HN 0.250 nan 8.360 nan 0.000 0.458 222 L N 1.271 122.512 121.223 0.031 0.000 2.046 222 L HA -0.146 4.211 4.340 0.028 0.000 0.208 222 L C 2.042 178.961 176.870 0.082 0.000 1.077 222 L CA 1.512 56.377 54.840 0.043 0.000 0.747 222 L CB -0.247 41.844 42.059 0.055 0.000 0.896 222 L HN 0.089 nan 8.230 nan 0.000 0.432 223 I N -1.106 119.503 120.570 0.064 0.000 2.179 223 I HA -0.313 3.873 4.170 0.028 0.000 0.242 223 I C 2.390 178.619 176.117 0.187 0.000 1.088 223 I CA 1.446 62.811 61.300 0.108 0.000 1.357 223 I CB -0.432 37.593 38.000 0.042 0.000 1.051 223 I HN 0.223 nan 8.210 nan 0.000 0.409 224 S N 0.410 116.185 115.700 0.125 0.000 2.370 224 S HA -0.174 4.313 4.470 0.028 0.000 0.226 224 S C 2.042 176.711 174.600 0.115 0.000 1.033 224 S CA 1.292 59.558 58.200 0.109 0.000 1.011 224 S CB -0.287 62.954 63.200 0.069 0.000 0.852 224 S HN 0.382 nan 8.310 nan 0.000 0.457 225 R N -0.181 120.394 120.500 0.124 0.000 2.092 225 R HA -0.041 4.316 4.340 0.028 0.000 0.231 225 R C 2.205 178.625 176.300 0.200 0.000 1.119 225 R CA 1.160 57.336 56.100 0.127 0.000 0.970 225 R CB -0.256 30.108 30.300 0.107 0.000 0.864 225 R HN 0.594 nan 8.270 nan 0.000 0.440 226 W N 2.253 123.572 121.300 0.031 0.000 2.381 226 W HA -0.167 4.505 4.660 0.021 0.000 0.301 226 W C 1.081 177.661 176.519 0.101 0.000 1.205 226 W CA 1.222 58.596 57.345 0.049 0.000 1.285 226 W CB 0.106 29.580 29.460 0.023 0.000 1.133 226 W HN 0.142 nan 8.180 nan 0.000 0.521 227 E N 0.556 120.846 120.200 0.150 0.000 2.085 227 E HA -0.258 4.109 4.350 0.028 0.000 0.194 227 E C 1.909 178.447 176.600 -0.103 0.000 0.994 227 E CA 1.441 57.844 56.400 0.006 0.000 0.801 227 E CB -0.150 29.606 29.700 0.094 0.000 0.743 227 E HN 0.013 nan 8.360 nan 0.000 0.453 228 K N 0.892 121.267 120.400 -0.041 0.000 2.097 228 K HA -0.053 4.283 4.320 0.028 0.000 0.205 228 K C 1.894 178.434 176.600 -0.099 0.000 1.050 228 K CA 0.898 57.152 56.287 -0.054 0.000 0.938 228 K CB -0.007 32.488 32.500 -0.009 0.000 0.718 228 K HN -0.081 nan 8.250 nan 0.000 0.442 229 K N 0.605 120.931 120.400 -0.123 0.000 2.057 229 K HA -0.032 4.305 4.320 0.028 0.000 0.207 229 K C 2.001 178.423 176.600 -0.297 0.000 1.049 229 K CA 1.427 57.613 56.287 -0.168 0.000 0.931 229 K CB -0.164 32.263 32.500 -0.121 0.000 0.714 229 K HN 0.411 nan 8.250 nan 0.000 0.440 230 I N -3.636 116.646 120.570 -0.480 0.000 3.968 230 I HA 0.285 4.472 4.170 0.028 0.000 0.328 230 I C 0.739 176.677 176.117 -0.298 0.000 1.290 230 I CA 0.421 61.440 61.300 -0.468 0.000 1.163 230 I CB 0.132 37.679 38.000 -0.755 0.000 1.024 230 I HN 0.116 nan 8.210 nan 0.000 0.413 231 G N 2.535 111.188 108.800 -0.245 0.000 2.246 231 G HA2 -0.322 3.655 3.960 0.028 0.000 0.273 231 G HA3 -0.322 3.655 3.960 0.028 0.000 0.273 231 G C -0.036 174.738 174.900 -0.209 0.000 1.055 231 G CA 0.662 45.653 45.100 -0.182 0.000 0.851 231 G HN 0.723 nan 8.290 nan 0.000 0.500 232 K N -0.555 119.676 120.400 -0.282 0.000 2.469 232 K HA 0.637 4.974 4.320 0.028 0.000 0.254 232 K C -0.611 175.701 176.600 -0.479 0.000 0.939 232 K CA -1.167 54.889 56.287 -0.386 0.000 0.812 232 K CB 1.186 33.396 32.500 -0.483 0.000 1.301 232 K HN -0.053 nan 8.250 nan 0.000 0.433 233 K N 2.922 123.049 120.400 -0.454 0.000 2.164 233 K HA 0.421 4.758 4.320 0.028 0.000 0.258 233 K C -0.866 175.452 176.600 -0.471 0.000 0.951 233 K CA -0.439 55.646 56.287 -0.336 0.000 0.844 233 K CB 0.787 33.195 32.500 -0.152 0.000 1.099 233 K HN 0.392 nan 8.250 nan 0.000 0.435 234 F N 0.609 120.556 119.950 -0.005 0.000 2.507 234 F HA 0.388 4.929 4.527 0.022 0.000 0.327 234 F C 0.810 176.604 175.800 -0.010 0.000 1.068 234 F CA -0.912 57.086 58.000 -0.005 0.000 0.965 234 F CB 1.535 40.539 39.000 0.006 0.000 1.192 234 F HN 0.221 nan 8.300 nan 0.000 0.476 235 K N 2.791 123.300 120.400 0.182 0.000 2.248 235 K HA 0.283 4.620 4.320 0.028 0.000 0.281 235 K C -0.845 175.798 176.600 0.072 0.000 1.054 235 K CA -0.508 55.836 56.287 0.095 0.000 0.903 235 K CB 0.525 33.061 32.500 0.060 0.000 1.077 235 K HN 0.593 nan 8.250 nan 0.000 0.474 236 K N 4.981 125.411 120.400 0.051 0.000 2.297 236 K HA 0.270 4.607 4.320 0.028 0.000 0.286 236 K C -0.401 176.186 176.600 -0.022 0.000 1.053 236 K CA -0.184 56.086 56.287 -0.029 0.000 0.940 236 K CB 0.871 33.354 32.500 -0.027 0.000 1.019 236 K HN 0.512 nan 8.250 nan 0.000 0.475 237 I N 4.002 124.499 120.570 -0.120 0.000 2.382 237 I HA 0.182 4.368 4.170 0.028 0.000 0.286 237 I C 0.170 176.182 176.117 -0.175 0.000 1.002 237 I CA -0.731 60.530 61.300 -0.066 0.000 1.135 237 I CB 0.918 38.877 38.000 -0.068 0.000 1.288 237 I HN 0.488 nan 8.210 nan 0.000 0.448 238 H N 5.275 124.295 119.070 -0.083 0.000 2.481 238 H HA 0.392 4.966 4.556 0.029 0.000 0.339 238 H C -0.650 174.636 175.328 -0.071 0.000 1.131 238 H CA -0.635 55.358 56.048 -0.091 0.000 1.301 238 H CB 2.550 32.284 29.762 -0.046 0.000 1.476 238 H HN 0.217 nan 8.280 nan 0.000 0.529 239 V N 5.337 125.267 119.914 0.026 0.000 2.313 239 V HA 0.154 4.291 4.120 0.028 0.000 0.278 239 V C -2.089 174.076 176.094 0.118 0.000 1.017 239 V CA -1.839 60.499 62.300 0.062 0.000 0.823 239 V CB 0.908 32.779 31.823 0.080 0.000 1.010 239 V HN 0.611 nan 8.190 nan 0.000 0.443 240 P HA -0.004 nan 4.420 nan 0.000 0.265 240 P C 1.010 178.380 177.300 0.116 0.000 1.187 240 P CA 0.270 63.427 63.100 0.095 0.000 0.766 240 P CB 0.824 32.564 31.700 0.066 0.000 0.820 241 E N 2.788 123.058 120.200 0.116 0.000 2.058 241 E HA -0.286 4.081 4.350 0.028 0.000 0.194 241 E C 1.195 177.883 176.600 0.148 0.000 0.997 241 E CA 1.232 57.722 56.400 0.150 0.000 0.801 241 E CB -0.082 29.694 29.700 0.127 0.000 0.746 241 E HN 0.375 nan 8.360 nan 0.000 0.450 242 E N 0.373 120.633 120.200 0.100 0.000 2.209 242 E HA -0.221 4.146 4.350 0.028 0.000 0.196 242 E C 1.900 178.539 176.600 0.066 0.000 0.993 242 E CA 1.169 57.613 56.400 0.073 0.000 0.819 242 E CB -0.081 29.649 29.700 0.051 0.000 0.745 242 E HN 0.315 nan 8.360 nan 0.000 0.477 243 E N 0.868 121.114 120.200 0.077 0.000 2.047 243 E HA -0.116 4.251 4.350 0.028 0.000 0.191 243 E C 1.992 178.640 176.600 0.080 0.000 0.987 243 E CA 0.655 57.097 56.400 0.071 0.000 0.799 243 E CB -0.185 29.561 29.700 0.077 0.000 0.752 243 E HN 0.088 nan 8.360 nan 0.000 0.449 244 I N 0.446 121.086 120.570 0.117 0.000 2.179 244 I HA -0.215 3.972 4.170 0.028 0.000 0.242 244 I C 2.374 178.531 176.117 0.066 0.000 1.088 244 I CA 0.813 62.188 61.300 0.124 0.000 1.357 244 I CB -1.163 36.961 38.000 0.206 0.000 1.051 244 I HN 0.068 nan 8.210 nan 0.000 0.409 245 V N 1.419 121.366 119.914 0.055 0.000 2.295 245 V HA -0.274 3.863 4.120 0.028 0.000 0.246 245 V C 2.854 178.932 176.094 -0.027 0.000 1.049 245 V CA 1.856 64.133 62.300 -0.038 0.000 1.024 245 V CB -1.168 30.628 31.823 -0.044 0.000 0.648 245 V HN 0.464 nan 8.190 nan 0.000 0.447 246 A N -0.190 122.631 122.820 0.002 0.000 1.908 246 A HA -0.196 4.141 4.320 0.028 0.000 0.218 246 A C 2.219 179.801 177.584 -0.004 0.000 1.181 246 A CA 1.973 54.010 52.037 -0.001 0.000 0.627 246 A CB -0.610 18.397 19.000 0.012 0.000 0.818 246 A HN 0.514 nan 8.150 nan 0.000 0.445 247 L N -0.015 121.212 121.223 0.007 0.000 2.042 247 L HA -0.194 4.162 4.340 0.028 0.000 0.210 247 L C 2.952 179.812 176.870 -0.016 0.000 1.076 247 L CA 1.867 56.710 54.840 0.004 0.000 0.749 247 L CB -1.023 41.048 42.059 0.021 0.000 0.893 247 L HN 0.675 nan 8.230 nan 0.000 0.432 248 T N -3.177 111.358 114.554 -0.031 0.000 2.977 248 T HA -0.163 4.204 4.350 0.028 0.000 0.271 248 T C 1.640 176.311 174.700 -0.048 0.000 1.105 248 T CA 1.011 63.080 62.100 -0.053 0.000 1.116 248 T CB -0.132 68.690 68.868 -0.077 0.000 0.878 248 T HN 0.357 nan 8.240 nan 0.000 0.509 249 K N 0.414 120.791 120.400 -0.038 0.000 2.334 249 K HA 0.180 4.516 4.320 0.028 0.000 0.195 249 K C 2.177 178.764 176.600 -0.023 0.000 1.045 249 K CA 0.585 56.852 56.287 -0.033 0.000 1.004 249 K CB 0.368 32.850 32.500 -0.031 0.000 0.837 249 K HN 0.514 nan 8.250 nan 0.000 0.510 250 E N 0.603 120.793 120.200 -0.017 0.000 2.206 250 E HA 0.109 4.476 4.350 0.028 0.000 0.195 250 E C 0.217 176.811 176.600 -0.009 0.000 0.935 250 E CA -0.070 56.324 56.400 -0.010 0.000 0.875 250 E CB 0.323 30.020 29.700 -0.004 0.000 0.841 250 E HN 0.058 nan 8.360 nan 0.000 0.477 251 L N 3.034 124.250 121.223 -0.011 0.000 2.461 251 L HA 0.178 4.535 4.340 0.028 0.000 0.272 251 L C -2.070 174.791 176.870 -0.015 0.000 1.197 251 L CA -1.843 52.992 54.840 -0.009 0.000 0.836 251 L CB -0.077 41.976 42.059 -0.009 0.000 1.105 251 L HN -0.127 nan 8.230 nan 0.000 0.477 252 P HA 0.106 nan 4.420 nan 0.000 0.275 252 P C -0.980 176.311 177.300 -0.015 0.000 1.266 252 P CA -0.530 62.565 63.100 -0.008 0.000 0.793 252 P CB 0.543 32.245 31.700 0.002 0.000 1.074 253 E N 1.161 121.354 120.200 -0.012 0.000 2.242 253 E HA 0.183 4.550 4.350 0.028 0.000 0.275 253 E C -1.494 175.115 176.600 0.015 0.000 1.002 253 E CA -1.999 54.392 56.400 -0.015 0.000 0.841 253 E CB 0.769 30.458 29.700 -0.017 0.000 1.109 253 E HN 0.319 nan 8.360 nan 0.000 0.394 254 P HA 0.024 nan 4.420 nan 0.000 0.249 254 P C 0.208 177.475 177.300 -0.056 0.000 1.229 254 P CA 0.336 63.445 63.100 0.015 0.000 0.788 254 P CB 0.488 32.279 31.700 0.151 0.000 1.072 255 E N 2.024 122.214 120.200 -0.017 0.000 2.136 255 E HA -0.222 4.144 4.350 0.028 0.000 0.202 255 E C 1.651 178.200 176.600 -0.084 0.000 1.019 255 E CA 1.901 58.285 56.400 -0.027 0.000 0.819 255 E CB -0.823 28.878 29.700 0.001 0.000 0.739 255 E HN 0.491 nan 8.360 nan 0.000 0.458 256 N N 0.219 118.862 118.700 -0.094 0.000 2.515 256 N HA -0.070 4.687 4.740 0.028 0.000 0.185 256 N C 1.419 176.816 175.510 -0.188 0.000 1.109 256 N CA 0.641 53.624 53.050 -0.111 0.000 0.903 256 N CB -0.315 38.124 38.487 -0.080 0.000 0.969 256 N HN 0.254 nan 8.380 nan 0.000 0.450 257 I N 0.636 121.028 120.570 -0.297 0.000 2.193 257 I HA -0.072 4.114 4.170 0.028 0.000 0.240 257 I C -0.628 175.160 176.117 -0.548 0.000 1.084 257 I CA 0.857 61.884 61.300 -0.455 0.000 1.365 257 I CB -1.279 36.322 38.000 -0.665 0.000 1.064 257 I HN 0.065 nan 8.210 nan 0.000 0.410 258 P HA -0.160 nan 4.420 nan 0.000 0.216 258 P C 1.817 178.959 177.300 -0.264 0.000 1.150 258 P CA 1.341 64.190 63.100 -0.418 0.000 0.837 258 P CB -0.005 31.569 31.700 -0.211 0.000 0.786 259 I N -0.351 120.105 120.570 -0.190 0.000 2.226 259 I HA -0.187 4.000 4.170 0.028 0.000 0.245 259 I C 2.212 178.260 176.117 -0.114 0.000 1.100 259 I CA 1.675 62.908 61.300 -0.111 0.000 1.374 259 I CB -1.810 36.157 38.000 -0.056 0.000 1.057 259 I HN -0.074 nan 8.210 nan 0.000 0.413 260 A N 0.889 123.616 122.820 -0.155 0.000 1.933 260 A HA -0.145 4.192 4.320 0.028 0.000 0.218 260 A C 2.366 179.855 177.584 -0.158 0.000 1.175 260 A CA 1.260 53.229 52.037 -0.113 0.000 0.628 260 A CB -0.669 18.275 19.000 -0.093 0.000 0.814 260 A HN 0.379 nan 8.150 nan 0.000 0.444 261 I N -0.500 119.833 120.570 -0.396 0.000 2.252 261 I HA -0.223 3.964 4.170 0.028 0.000 0.245 261 I C 2.304 178.184 176.117 -0.395 0.000 1.102 261 I CA 0.895 61.827 61.300 -0.613 0.000 1.385 261 I CB -0.287 37.227 38.000 -0.810 0.000 1.064 261 I HN 0.282 nan 8.210 nan 0.000 0.414 262 L N -0.041 121.012 121.223 -0.285 0.000 2.079 262 L HA -0.279 4.078 4.340 0.028 0.000 0.210 262 L C 2.777 179.567 176.870 -0.133 0.000 1.081 262 L CA 1.335 56.042 54.840 -0.222 0.000 0.752 262 L CB -0.880 41.021 42.059 -0.265 0.000 0.896 262 L HN 0.420 nan 8.230 nan 0.000 0.433 263 H N -0.625 118.364 119.070 -0.135 0.000 2.326 263 H HA -0.232 4.341 4.556 0.028 0.000 0.301 263 H C 2.427 177.705 175.328 -0.084 0.000 1.081 263 H CA 2.129 58.144 56.048 -0.055 0.000 1.334 263 H CB -0.159 29.586 29.762 -0.029 0.000 1.385 263 H HN 0.470 nan 8.280 nan 0.000 0.504 264 C N 0.778 120.109 119.300 0.052 0.000 2.413 264 C HA -0.114 4.363 4.460 0.028 0.000 0.277 264 C C 3.054 177.933 174.990 -0.184 0.000 1.228 264 C CA 1.121 60.153 59.018 0.023 0.000 1.731 264 C CB -1.317 26.510 27.740 0.143 0.000 2.042 264 C HN 0.541 nan 8.230 nan 0.000 0.468 265 L N -0.835 120.115 121.223 -0.455 0.000 2.095 265 L HA 0.082 4.439 4.340 0.028 0.000 0.204 265 L C 1.980 178.377 176.870 -0.789 0.000 1.080 265 L CA 1.367 55.721 54.840 -0.809 0.000 0.759 265 L CB -0.626 40.508 42.059 -1.542 0.000 0.914 265 L HN 0.231 nan 8.230 nan 0.000 0.439 266 F N -1.286 118.534 119.950 -0.217 0.000 2.695 266 F HA 0.251 4.795 4.527 0.029 0.000 0.303 266 F C 1.696 177.450 175.800 -0.076 0.000 1.091 266 F CA 0.072 57.987 58.000 -0.142 0.000 1.300 266 F CB -0.072 38.843 39.000 -0.142 0.000 1.071 266 F HN -0.084 nan 8.300 nan 0.000 0.578 267 I N -1.180 119.352 120.570 -0.065 0.000 3.873 267 I HA 0.025 4.212 4.170 0.028 0.000 0.284 267 I C 1.561 177.571 176.117 -0.178 0.000 1.186 267 I CA 0.424 61.632 61.300 -0.153 0.000 1.362 267 I CB 0.216 37.978 38.000 -0.397 0.000 1.432 267 I HN -0.167 nan 8.210 nan 0.000 0.454 268 D N 1.185 121.446 120.400 -0.231 0.000 2.323 268 D HA 0.014 4.671 4.640 0.028 0.000 0.209 268 D C 1.404 177.678 176.300 -0.043 0.000 0.973 268 D CA 1.023 54.965 54.000 -0.097 0.000 0.874 268 D CB 0.155 40.944 40.800 -0.018 0.000 0.930 268 D HN 0.334 nan 8.370 nan 0.000 0.521 269 G N -0.005 108.763 108.800 -0.053 0.000 2.323 269 G HA2 -0.276 3.700 3.960 0.028 0.000 0.292 269 G HA3 -0.276 3.700 3.960 0.028 0.000 0.292 269 G C 1.105 175.994 174.900 -0.018 0.000 1.040 269 G CA 0.606 45.697 45.100 -0.016 0.000 0.942 269 G HN 0.544 nan 8.290 nan 0.000 0.506 270 A N -0.425 122.379 122.820 -0.026 0.000 2.076 270 A HA 0.098 4.435 4.320 0.028 0.000 0.220 270 A C 2.556 180.192 177.584 0.085 0.000 1.160 270 A CA 2.568 54.624 52.037 0.033 0.000 0.653 270 A CB -0.534 18.484 19.000 0.030 0.000 0.801 270 A HN 1.618 nan 8.150 nan 0.000 0.455 271 T N -4.694 109.874 114.554 0.023 0.000 3.088 271 T HA 0.174 4.541 4.350 0.028 0.000 0.259 271 T C 1.074 175.707 174.700 -0.112 0.000 1.122 271 T CA 0.827 62.956 62.100 0.049 0.000 1.095 271 T CB 0.024 68.911 68.868 0.032 0.000 0.930 271 T HN 0.215 nan 8.240 nan 0.000 0.508 272 M N 1.483 120.987 119.600 -0.159 0.000 2.410 272 M HA 0.314 4.811 4.480 0.028 0.000 0.376 272 M C 1.360 177.486 176.300 -0.292 0.000 1.051 272 M CA 0.111 55.228 55.300 -0.305 0.000 0.949 272 M CB 0.425 32.924 32.600 -0.168 0.000 1.577 272 M HN 0.438 nan 8.290 nan 0.000 0.560 273 S N -0.053 115.544 115.700 -0.172 0.000 2.631 273 S HA 0.124 4.611 4.470 0.028 0.000 0.217 273 S C 0.136 174.725 174.600 -0.019 0.000 0.958 273 S CA -0.336 57.826 58.200 -0.064 0.000 0.920 273 S CB -0.690 62.525 63.200 0.025 0.000 0.776 273 S HN 0.450 nan 8.310 nan 0.000 0.517 274 Y N -1.306 118.924 120.300 -0.116 0.000 2.581 274 Y HA 0.809 5.375 4.550 0.028 0.000 0.345 274 Y C -1.088 174.680 175.900 -0.221 0.000 1.036 274 Y CA -1.694 56.328 58.100 -0.130 0.000 1.042 274 Y CB 0.652 39.050 38.460 -0.102 0.000 1.289 274 Y HN -0.148 nan 8.280 nan 0.000 0.471 275 D N 1.309 121.705 120.400 -0.007 0.000 2.217 275 D HA 0.283 4.940 4.640 0.028 0.000 0.248 275 D C -0.723 175.595 176.300 0.030 0.000 1.008 275 D CA -0.241 53.674 54.000 -0.142 0.000 0.914 275 D CB 1.406 42.177 40.800 -0.047 0.000 1.182 275 D HN 0.359 nan 8.370 nan 0.000 0.451 276 F N 0.993 121.031 119.950 0.146 0.000 2.553 276 F HA 0.094 4.637 4.527 0.027 0.000 0.356 276 F C 1.566 177.425 175.800 0.099 0.000 1.142 276 F CA 0.163 58.254 58.000 0.152 0.000 1.322 276 F CB 0.338 39.397 39.000 0.098 0.000 1.126 276 F HN -0.134 nan 8.300 nan 0.000 0.599 277 K N 1.605 122.185 120.400 0.301 0.000 2.109 277 K HA 0.159 4.496 4.320 0.028 0.000 0.243 277 K C 1.031 177.709 176.600 0.129 0.000 1.006 277 K CA -0.825 55.559 56.287 0.160 0.000 0.917 277 K CB 0.861 33.425 32.500 0.106 0.000 1.081 277 K HN 0.462 nan 8.250 nan 0.000 0.468 278 E N 1.138 121.388 120.200 0.082 0.000 2.097 278 E HA -0.202 4.164 4.350 0.028 0.000 0.196 278 E C 0.946 177.569 176.600 0.038 0.000 1.000 278 E CA 1.520 57.953 56.400 0.055 0.000 0.804 278 E CB -0.098 29.625 29.700 0.039 0.000 0.740 278 E HN 0.460 nan 8.360 nan 0.000 0.454 279 N N 1.355 120.078 118.700 0.039 0.000 2.398 279 N HA -0.028 4.729 4.740 0.028 0.000 0.188 279 N C -0.129 175.394 175.510 0.022 0.000 1.122 279 N CA 0.176 53.240 53.050 0.022 0.000 0.866 279 N CB 0.177 38.677 38.487 0.022 0.000 0.970 279 N HN 0.106 nan 8.380 nan 0.000 0.462 280 D N 0.526 120.952 120.400 0.044 0.000 2.382 280 D HA 0.123 4.780 4.640 0.028 0.000 0.240 280 D C 0.015 176.286 176.300 -0.050 0.000 1.146 280 D CA 0.274 54.298 54.000 0.040 0.000 0.897 280 D CB 1.679 42.561 40.800 0.137 0.000 1.197 280 D HN -0.252 nan 8.370 nan 0.000 0.432 281 V N 2.150 122.029 119.914 -0.058 0.000 2.531 281 V HA 0.150 4.286 4.120 0.028 0.000 0.301 281 V C 0.034 176.056 176.094 -0.120 0.000 1.034 281 V CA -0.771 61.474 62.300 -0.092 0.000 0.865 281 V CB 1.962 33.773 31.823 -0.020 0.000 0.995 281 V HN 0.382 nan 8.190 nan 0.000 0.424 282 E N 3.185 123.241 120.200 -0.240 0.000 2.115 282 E HA 0.465 4.831 4.350 0.028 0.000 0.282 282 E C 0.882 177.470 176.600 -0.020 0.000 0.987 282 E CA 0.011 56.288 56.400 -0.205 0.000 0.797 282 E CB 2.009 31.436 29.700 -0.456 0.000 1.086 282 E HN 0.768 nan 8.360 nan 0.000 0.397 283 A N 3.609 126.517 122.820 0.147 0.000 1.978 283 A HA -0.214 4.123 4.320 0.028 0.000 0.220 283 A C 2.042 179.744 177.584 0.196 0.000 1.170 283 A CA 2.073 54.238 52.037 0.213 0.000 0.636 283 A CB -0.479 18.728 19.000 0.346 0.000 0.810 283 A HN 0.665 nan 8.150 nan 0.000 0.448 284 S N -0.186 115.622 115.700 0.179 0.000 2.469 284 S HA -0.143 4.344 4.470 0.028 0.000 0.238 284 S C 1.698 176.386 174.600 0.147 0.000 0.998 284 S CA 1.847 60.193 58.200 0.243 0.000 0.957 284 S CB -1.164 62.156 63.200 0.200 0.000 0.764 284 S HN 0.838 nan 8.310 nan 0.000 0.514 285 T N -0.828 113.751 114.554 0.043 0.000 3.129 285 T HA 0.328 4.695 4.350 0.028 0.000 0.251 285 T C 1.535 176.184 174.700 -0.085 0.000 1.117 285 T CA 0.038 62.130 62.100 -0.012 0.000 1.034 285 T CB -0.434 68.405 68.868 -0.047 0.000 0.968 285 T HN 0.388 nan 8.240 nan 0.000 0.526 286 L N -0.863 120.249 121.223 -0.185 0.000 2.131 286 L HA 0.227 4.584 4.340 0.028 0.000 0.206 286 L C -0.002 176.453 176.870 -0.692 0.000 1.087 286 L CA 0.583 55.095 54.840 -0.548 0.000 0.767 286 L CB -0.039 41.446 42.059 -0.957 0.000 0.917 286 L HN 0.293 nan 8.230 nan 0.000 0.441 287 Y N -0.666 119.682 120.300 0.080 0.000 2.363 287 Y HA 0.286 4.853 4.550 0.028 0.000 0.325 287 Y C -1.628 174.284 175.900 0.020 0.000 0.984 287 Y CA -2.995 55.111 58.100 0.011 0.000 1.248 287 Y CB 0.309 38.718 38.460 -0.085 0.000 1.116 287 Y HN -0.139 nan 8.280 nan 0.000 0.470 288 P HA -0.179 nan 4.420 nan 0.000 0.225 288 P C 0.749 178.094 177.300 0.075 0.000 1.148 288 P CA 1.412 64.563 63.100 0.085 0.000 0.779 288 P CB 0.501 32.235 31.700 0.057 0.000 0.780 289 E N -0.020 120.223 120.200 0.072 0.000 2.478 289 E HA 0.040 4.407 4.350 0.028 0.000 0.194 289 E C 0.512 177.114 176.600 0.004 0.000 1.045 289 E CA 0.209 56.624 56.400 0.024 0.000 0.868 289 E CB -0.229 29.468 29.700 -0.007 0.000 0.885 289 E HN 0.312 nan 8.360 nan 0.000 0.505 290 L N 0.569 121.811 121.223 0.032 0.000 2.309 290 L HA 0.545 4.901 4.340 0.028 0.000 0.261 290 L C -0.625 176.314 176.870 0.116 0.000 1.021 290 L CA -1.298 53.539 54.840 -0.004 0.000 0.823 290 L CB 1.993 43.935 42.059 -0.195 0.000 1.366 290 L HN -0.075 nan 8.230 nan 0.000 0.423 291 K N -0.232 120.246 120.400 0.129 0.000 2.568 291 K HA 0.538 4.875 4.320 0.028 0.000 0.273 291 K C -1.626 175.079 176.600 0.175 0.000 0.951 291 K CA -0.625 55.783 56.287 0.201 0.000 0.854 291 K CB 1.076 33.669 32.500 0.156 0.000 1.424 291 K HN 0.138 nan 8.250 nan 0.000 0.427 292 F N 1.464 121.501 119.950 0.145 0.000 2.399 292 F HA 0.268 4.811 4.527 0.027 0.000 0.342 292 F C 0.596 176.450 175.800 0.089 0.000 1.106 292 F CA 0.118 58.171 58.000 0.089 0.000 1.196 292 F CB 1.528 40.500 39.000 -0.045 0.000 1.163 292 F HN 0.473 nan 8.300 nan 0.000 0.547 293 T N 1.979 116.708 114.554 0.291 0.000 2.902 293 T HA 0.145 4.512 4.350 0.028 0.000 0.301 293 T C 0.495 175.280 174.700 0.141 0.000 1.012 293 T CA -0.323 61.867 62.100 0.150 0.000 1.151 293 T CB 0.192 69.081 68.868 0.033 0.000 0.946 293 T HN 0.730 nan 8.240 nan 0.000 0.542 294 T N 0.845 115.454 114.554 0.092 0.000 2.816 294 T HA 0.376 4.742 4.350 0.028 0.000 0.282 294 T C 1.709 176.443 174.700 0.057 0.000 0.993 294 T CA -0.903 61.242 62.100 0.076 0.000 0.994 294 T CB 0.437 69.343 68.868 0.063 0.000 1.025 294 T HN 0.446 nan 8.240 nan 0.000 0.529 295 I N 0.280 120.880 120.570 0.049 0.000 2.226 295 I HA -0.117 4.070 4.170 0.028 0.000 0.245 295 I C 2.451 178.604 176.117 0.060 0.000 1.100 295 I CA 1.911 63.239 61.300 0.048 0.000 1.374 295 I CB -0.490 37.523 38.000 0.020 0.000 1.057 295 I HN 0.847 nan 8.210 nan 0.000 0.413 296 D N 0.796 121.230 120.400 0.058 0.000 2.117 296 D HA -0.211 4.446 4.640 0.028 0.000 0.197 296 D C 2.064 178.412 176.300 0.079 0.000 0.987 296 D CA 1.313 55.356 54.000 0.072 0.000 0.829 296 D CB 0.120 40.956 40.800 0.060 0.000 0.961 296 D HN 0.312 nan 8.370 nan 0.000 0.460 297 E N -0.286 119.949 120.200 0.059 0.000 2.110 297 E HA -0.139 4.227 4.350 0.028 0.000 0.193 297 E C 2.303 178.922 176.600 0.031 0.000 0.988 297 E CA 0.496 56.923 56.400 0.045 0.000 0.804 297 E CB -0.025 29.687 29.700 0.021 0.000 0.745 297 E HN 0.398 nan 8.360 nan 0.000 0.458 298 L N 0.629 121.867 121.223 0.025 0.000 2.056 298 L HA -0.186 4.170 4.340 0.028 0.000 0.207 298 L C 2.412 179.416 176.870 0.223 0.000 1.078 298 L CA 0.908 55.782 54.840 0.057 0.000 0.749 298 L CB -0.294 41.812 42.059 0.079 0.000 0.901 298 L HN 0.165 nan 8.230 nan 0.000 0.433 299 L N -0.708 120.627 121.223 0.187 0.000 2.141 299 L HA -0.208 4.149 4.340 0.028 0.000 0.209 299 L C 2.140 179.201 176.870 0.317 0.000 1.094 299 L CA 0.880 55.892 54.840 0.286 0.000 0.763 299 L CB -0.623 41.612 42.059 0.294 0.000 0.908 299 L HN 0.288 nan 8.230 nan 0.000 0.437 300 D N 0.390 120.898 120.400 0.181 0.000 2.144 300 D HA -0.133 4.524 4.640 0.028 0.000 0.200 300 D C 2.291 178.645 176.300 0.090 0.000 0.978 300 D CA 1.179 55.231 54.000 0.087 0.000 0.833 300 D CB -0.005 40.878 40.800 0.137 0.000 0.961 300 D HN 0.302 nan 8.370 nan 0.000 0.470 301 I N -0.092 120.569 120.570 0.151 0.000 2.286 301 I HA -0.255 3.932 4.170 0.028 0.000 0.248 301 I C 1.843 178.008 176.117 0.081 0.000 1.115 301 I CA 0.757 62.122 61.300 0.108 0.000 1.392 301 I CB -0.161 37.846 38.000 0.012 0.000 1.065 301 I HN -0.100 nan 8.210 nan 0.000 0.418 302 F N -0.227 119.787 119.950 0.107 0.000 2.604 302 F HA -0.086 4.456 4.527 0.024 0.000 0.298 302 F C 2.105 178.044 175.800 0.231 0.000 1.131 302 F CA 0.721 58.808 58.000 0.144 0.000 1.457 302 F CB -0.236 38.784 39.000 0.033 0.000 1.095 302 F HN -0.171 nan 8.300 nan 0.000 0.574 303 V N -1.379 118.694 119.914 0.265 0.000 2.426 303 V HA -0.196 3.941 4.120 0.028 0.000 0.242 303 V C 1.889 177.975 176.094 -0.013 0.000 1.036 303 V CA 1.723 64.067 62.300 0.074 0.000 1.044 303 V CB -0.575 31.119 31.823 -0.216 0.000 0.688 303 V HN 0.303 nan 8.190 nan 0.000 0.462 304 H N -0.827 118.321 119.070 0.130 0.000 2.384 304 H HA 0.095 4.667 4.556 0.026 0.000 0.300 304 H C 0.481 175.842 175.328 0.055 0.000 1.057 304 H CA 1.196 57.291 56.048 0.079 0.000 1.370 304 H CB 0.490 30.289 29.762 0.062 0.000 1.417 304 H HN 0.347 nan 8.280 nan 0.000 0.527 305 D N 0.015 120.499 120.400 0.140 0.000 2.934 305 D HA 0.095 4.752 4.640 0.028 0.000 0.249 305 D C -2.833 173.434 176.300 -0.055 0.000 1.293 305 D CA -1.689 52.346 54.000 0.057 0.000 0.812 305 D CB 0.640 41.479 40.800 0.065 0.000 1.439 305 D HN -0.001 nan 8.370 nan 0.000 0.555 306 P HA 0.238 nan 4.420 nan 0.000 0.267 306 P C -2.425 174.707 177.300 -0.280 0.000 1.205 306 P CA -0.894 61.981 63.100 -0.374 0.000 0.765 306 P CB 0.543 32.178 31.700 -0.109 0.000 0.828 307 P HA 0.370 nan 4.420 nan 0.000 0.281 307 P C -2.663 174.638 177.300 0.001 0.000 1.249 307 P CA -2.084 60.946 63.100 -0.118 0.000 0.810 307 P CB -0.493 31.179 31.700 -0.047 0.000 1.008 308 P HA 0.191 nan 4.420 nan 0.000 0.272 308 P C -2.080 175.263 177.300 0.070 0.000 1.223 308 P CA -0.942 62.176 63.100 0.031 0.000 0.784 308 P CB -0.871 30.830 31.700 0.001 0.000 0.923 309 P HA 0.335 nan 4.420 nan 0.000 0.274 309 P C -1.251 175.973 177.300 -0.126 0.000 1.237 309 P CA -0.112 62.976 63.100 -0.020 0.000 0.793 309 P CB 0.868 32.545 31.700 -0.038 0.000 0.977 310 A N 0.537 123.169 122.820 -0.313 0.000 2.566 310 A HA 0.657 4.994 4.320 0.028 0.000 0.292 310 A C -0.952 176.287 177.584 -0.576 0.000 1.112 310 A CA -0.603 51.197 52.037 -0.396 0.000 0.707 310 A CB 1.497 20.202 19.000 -0.492 0.000 1.302 310 A HN 0.466 nan 8.150 nan 0.000 0.409 311 S N -0.210 115.303 115.700 -0.313 0.000 2.672 311 S HA 0.626 5.113 4.470 0.028 0.000 0.291 311 S C -0.039 174.493 174.600 -0.114 0.000 1.145 311 S CA 0.138 58.239 58.200 -0.165 0.000 1.013 311 S CB 0.827 63.988 63.200 -0.066 0.000 1.017 311 S HN 2.006 nan 8.310 nan 0.000 0.487 312 A N 3.487 126.258 122.820 -0.082 0.000 2.429 312 A HA 0.668 5.004 4.320 0.028 0.000 0.242 312 A C 0.665 177.829 177.584 -0.700 0.000 1.088 312 A CA 0.188 51.980 52.037 -0.408 0.000 0.784 312 A CB -0.133 18.514 19.000 -0.589 0.000 1.038 312 A HN 1.384 nan 8.150 nan 0.000 0.501 313 A N 0.409 122.869 122.820 -0.600 0.000 2.301 313 A HA 0.700 5.037 4.320 0.028 0.000 0.298 313 A C -0.605 176.679 177.584 -0.500 0.000 1.185 313 A CA -0.199 51.588 52.037 -0.416 0.000 0.830 313 A CB -0.067 18.846 19.000 -0.144 0.000 1.112 313 A HN 0.627 nan 8.150 nan 0.000 0.508 314 F N 0.000 120.042 119.950 0.153 0.000 2.286 314 F HA 0.000 4.543 4.527 0.027 0.000 0.279 314 F CA 0.000 58.107 58.000 0.178 0.000 1.383 314 F CB 0.000 39.081 39.000 0.135 0.000 1.145 314 F HN 0.000 nan 8.300 nan 0.000 0.574